(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide

C53H75N9O10 — CID 10056828

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COCc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIInChI=1S/C53H75N9O10/c1-7-34(4)47(53(71)60-41(48(66)55-6)28-37-20-13-9-14-21-37)61-52(70)44-24-17-25-62(44)30-45(64)39(27-36-18-11-8-12-19-36)57-50(68)42(29-46(54)65)59-49(67)40(26-33(2)3)58-51(69)43(56-35(5)63)32-72-31-38-22-15-10-16-23-38/h8-16,18-23,33-34,39-45,47,64H,7,17,24-32H2,1-6H3,(H2,54,65)(H,55,66)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,71)(H,61,70)/t34?,39-,40-,41-,42-,43-,44-,45?,47-/m0/s1
InChIKeyGUNJNRZRNGIMRC-VTLGVMCNSA-N
MW998.24 g/mol
LogP1.16
Rot. Bonds29

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide (PubChem CID 10056828) has the molecular formula C53H75N9O10 and a molecular weight of 998.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide
PubChem CID10056828
Molecular FormulaC53H75N9O10
Molecular Weight998.24 g/mol
Exact Mass997.56
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COCc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIInChI=1S/C53H75N9O10/c1-7-34(4)47(53(71)60-41(48(66)55-6)28-37-20-13-9-14-21-37)61-52(70)44-24-17-25-62(44)30-45(64)39(27-36-18-11-8-12-19-36)57-50(68)42(29-46(54)65)59-49(67)40(26-33(2)3)58-51(69)43(56-35(5)63)32-72-31-38-22-15-10-16-23-38/h8-16,18-23,33-34,39-45,47,64H,7,17,24-32H2,1-6H3,(H2,54,65)(H,55,66)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,71)(H,61,70)/t34?,39-,40-,41-,42-,43-,44-,45?,47-/m0/s1
InChIKeyGUNJNRZRNGIMRC-VTLGVMCNSA-N
XLogP1.16
TPSA279.49 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.24
LogP ≤ 51.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 21121449
(2S)-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 10056250
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10372907
2-[[2-[[1-[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 23297003
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 118718392
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10285348
(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)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 133082074
5-amino-2-[[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19595900
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175730938
(2S)-1-[(2S)-2-acetamido-4-amino-4-oxobutanoyl]-N-[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 131885639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide (CID 10056828) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide is CCC(C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COCc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide?
The InChIKey is GUNJNRZRNGIMRC-VTLGVMCNSA-N. The full InChI is InChI=1S/C53H75N9O10/c1-7-34(4)47(53(71)60-41(48(66)55-6)28-37-20-13-9-14-21-37)61-52(70)44-24-17-25-62(44)30-45(64)39(27-36-18-11-8-12-19-36)57-50(68)42(29-46(54)65)59-49(67)40(26-33(2)3)58-51(69)43(56-35(5)63)32-72-31-38-22-15-10-16-23-38/h8-16,18-23,33-34,39-45,47,64H,7,17,24-32H2,1-6H3,(H2,54,65)(H,55,66)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,71)(H,61,70)/t34?,39-,40-,41-,42-,43-,44-,45?,47-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide has a molecular weight of 998.24 g/mol, XLogP of 1.16, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 10056828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).