(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide

C54H76N12O9 — CID 88666506

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C54H76N12O9/c1-32(2)20-39(46(67)27-48(69)60-41(21-33(3)4)50(71)63-40(49(55)70)23-35-14-9-7-10-15-35)62-52(73)43(25-37-28-56-30-58-37)64-51(72)42(24-36-16-11-8-12-17-36)65-53(74)45-18-13-19-66(45)54(75)44(26-38-29-57-31-59-38)61-47(68)22-34(5)6/h7-12,14-17,28-34,39-46,67H,13,18-27H2,1-6H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,69)(H,61,68)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t39?,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyPTGLPTPOFUPJKI-NCYFNUQBSA-N
MW1037.28 g/mol
LogP1.68
Rot. Bonds29

About (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 88666506) has the molecular formula C54H76N12O9 and a molecular weight of 1037.28 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID88666506
Molecular FormulaC54H76N12O9
Molecular Weight1037.28 g/mol
Exact Mass1036.59
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C54H76N12O9/c1-32(2)20-39(46(67)27-48(69)60-41(21-33(3)4)50(71)63-40(49(55)70)23-35-14-9-7-10-15-35)62-52(73)43(25-37-28-56-30-58-37)64-51(72)42(24-36-16-11-8-12-17-36)65-53(74)45-18-13-19-66(45)54(75)44(26-38-29-57-31-59-38)61-47(68)22-34(5)6/h7-12,14-17,28-34,39-46,67H,13,18-27H2,1-6H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,69)(H,61,68)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t39?,40-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyPTGLPTPOFUPJKI-NCYFNUQBSA-N
XLogP1.68
TPSA315.59 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.28
LogP ≤ 51.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(4S)-6-methyl-3-oxo-1,2-diphenylheptan-4-yl]amino]-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 173399232
(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10011191
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 71361890
2-[[2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22906219
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 70452587
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238303
2-[[2-[[2-[[1-[2-[(2-acetamido-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 21155753
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 118709896
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 134825648
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 50902458
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175860168
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427221

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 88666506) is (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide is CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PTGLPTPOFUPJKI-NCYFNUQBSA-N. The full InChI is InChI=1S/C54H76N12O9/c1-32(2)20-39(46(67)27-48(69)60-41(21-33(3)4)50(71)63-40(49(55)70)23-35-14-9-7-10-15-35)62-52(73)43(25-37-28-56-30-58-37)64-51(72)42(24-36-16-11-8-12-17-36)65-53(74)45-18-13-19-66(45)54(75)44(26-38-29-57-31-59-38)61-47(68)22-34(5)6/h7-12,14-17,28-34,39-46,67H,13,18-27H2,1-6H3,(H2,55,70)(H,56,58)(H,57,59)(H,60,69)(H,61,68)(H,62,73)(H,63,71)(H,64,72)(H,65,74)/t39?,40-,41-,42-,43-,44-,45-,46-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1037.28 g/mol, XLogP of 1.68, 29 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88666506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).