(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid

C57H81N13O15S — CID 10307455

IUPAC(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIInChI=1S/C57H81N13O15S/c1-8-28(5)45(59)53(80)65-39(22-44(74)75)51(78)69-46(27(3)4)54(81)62-25-43(73)68-47(29(6)9-2)55(82)63-37(18-19-42(58)72)49(76)70-48(30(7)71)56(83)67-41(26-86)52(79)64-38(20-31-23-60-35-16-12-10-14-33(31)35)50(77)66-40(57(84)85)21-32-24-61-36-17-13-11-15-34(32)36/h10-17,23-24,27-30,37-41,45-48,60-61,71,86H,8-9,18-22,25-26,59H2,1-7H3,(H2,58,72)(H,62,81)(H,63,82)(H,64,79)(H,65,80)(H,66,77)(H,67,83)(H,68,73)(H,69,78)(H,70,76)(H,74,75)(H,84,85)/t28-,29-,30+,37-,38-,39-,40-,41-,45-,46-,47-,48-/m0/s1
InChIKeyNRXOTIDOTSKION-ZSXBYYSNSA-N
MW1220.42 g/mol
LogP-1.36
Rot. Bonds35

About (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10307455) has the molecular formula C57H81N13O15S and a molecular weight of 1220.42 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID10307455
Molecular FormulaC57H81N13O15S
Molecular Weight1220.42 g/mol
Exact Mass1219.57
IUPAC Name(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIInChI=1S/C57H81N13O15S/c1-8-28(5)45(59)53(80)65-39(22-44(74)75)51(78)69-46(27(3)4)54(81)62-25-43(73)68-47(29(6)9-2)55(82)63-37(18-19-42(58)72)49(76)70-48(30(7)71)56(83)67-41(26-86)52(79)64-38(20-31-23-60-35-16-12-10-14-33(31)35)50(77)66-40(57(84)85)21-32-24-61-36-17-13-11-15-34(32)36/h10-17,23-24,27-30,37-41,45-48,60-61,71,86H,8-9,18-22,25-26,59H2,1-7H3,(H2,58,72)(H,62,81)(H,63,82)(H,64,79)(H,65,80)(H,66,77)(H,67,83)(H,68,73)(H,69,78)(H,70,76)(H,74,75)(H,84,85)/t28-,29-,30+,37-,38-,39-,40-,41-,45-,46-,47-,48-/m0/s1
InChIKeyNRXOTIDOTSKION-ZSXBYYSNSA-N
XLogP-1.36
TPSA457.42 Ų
H-Bond Donors17
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.42
LogP ≤ 5-1.36
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic 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,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 155527726
(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 70078110
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 10124188
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18295349
(3S)-3-[(2-aminoacetyl)amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 11520821
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 18295121
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297853
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18294542
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 514217
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 52914852
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18258212
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18295347

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 10307455) is (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C.
What is the InChIKey of (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NRXOTIDOTSKION-ZSXBYYSNSA-N. The full InChI is InChI=1S/C57H81N13O15S/c1-8-28(5)45(59)53(80)65-39(22-44(74)75)51(78)69-46(27(3)4)54(81)62-25-43(73)68-47(29(6)9-2)55(82)63-37(18-19-42(58)72)49(76)70-48(30(7)71)56(83)67-41(26-86)52(79)64-38(20-31-23-60-35-16-12-10-14-33(31)35)50(77)66-40(57(84)85)21-32-24-61-36-17-13-11-15-34(32)36/h10-17,23-24,27-30,37-41,45-48,60-61,71,86H,8-9,18-22,25-26,59H2,1-7H3,(H2,58,72)(H,62,81)(H,63,82)(H,64,79)(H,65,80)(H,66,77)(H,67,83)(H,68,73)(H,69,78)(H,70,76)(H,74,75)(H,84,85)/t28-,29-,30+,37-,38-,39-,40-,41-,45-,46-,47-,48-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1220.42 g/mol, XLogP of -1.36, 35 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).