(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C57H93N15O16S — CID 10240716

IUPAC(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C57H93N15O16S/c1-10-30(6)44(68-50(80)36(23-33-25-60-27-61-33)65-53(83)40-15-12-19-71(40)55(85)43(59)29(4)5)56(86)72-20-13-16-41(72)54(84)70-18-11-14-39(70)52(82)66-37(24-42(58)75)48(78)67-38(26-73)51(81)63-34(17-21-89-9)47(77)62-31(7)46(76)64-35(22-28(2)3)49(79)69-45(32(8)74)57(87)88/h25,27-32,34-41,43-45,73-74H,10-24,26,59H2,1-9H3,(H2,58,75)(H,60,61)(H,62,77)(H,63,81)(H,64,76)(H,65,83)(H,66,82)(H,67,78)(H,68,80)(H,69,79)(H,87,88)/t30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1
InChIKeyBJJUHNZRPIOERG-HJOLWYIFSA-N
MW1276.53 g/mol
LogP-4.01
Rot. Bonds34

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 10240716) has the molecular formula C57H93N15O16S and a molecular weight of 1276.53 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID10240716
Molecular FormulaC57H93N15O16S
Molecular Weight1276.53 g/mol
Exact Mass1275.66
IUPAC Name(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C57H93N15O16S/c1-10-30(6)44(68-50(80)36(23-33-25-60-27-61-33)65-53(83)40-15-12-19-71(40)55(85)43(59)29(4)5)56(86)72-20-13-16-41(72)54(84)70-18-11-14-39(70)52(82)66-37(24-42(58)75)48(78)67-38(26-73)51(81)63-34(17-21-89-9)47(77)62-31(7)46(76)64-35(22-28(2)3)49(79)69-45(32(8)74)57(87)88/h25,27-32,34-41,43-45,73-74H,10-24,26,59H2,1-9H3,(H2,58,75)(H,60,61)(H,62,77)(H,63,81)(H,64,76)(H,65,83)(H,66,82)(H,67,78)(H,68,80)(H,69,79)(H,87,88)/t30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1
InChIKeyBJJUHNZRPIOERG-HJOLWYIFSA-N
XLogP-4.01
TPSA469.28 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.53
LogP ≤ 5-4.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10214218
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 101498652
(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 10123401
(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 10418971
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11606423
(4S)-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 10219304
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 175731237
(4S)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 16729411
(4S)-4-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 16729418
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11628563
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 11766646
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 164611653

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 10240716) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BJJUHNZRPIOERG-HJOLWYIFSA-N. The full InChI is InChI=1S/C57H93N15O16S/c1-10-30(6)44(68-50(80)36(23-33-25-60-27-61-33)65-53(83)40-15-12-19-71(40)55(85)43(59)29(4)5)56(86)72-20-13-16-41(72)54(84)70-18-11-14-39(70)52(82)66-37(24-42(58)75)48(78)67-38(26-73)51(81)63-34(17-21-89-9)47(77)62-31(7)46(76)64-35(22-28(2)3)49(79)69-45(32(8)74)57(87)88/h25,27-32,34-41,43-45,73-74H,10-24,26,59H2,1-9H3,(H2,58,75)(H,60,61)(H,62,77)(H,63,81)(H,64,76)(H,65,83)(H,66,82)(H,67,78)(H,68,80)(H,69,79)(H,87,88)/t30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1276.53 g/mol, XLogP of -4.01, 34 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 10240716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).