(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

C37H49N7O8 — CID 23647484

IUPAC(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C37H49N7O8/c1-4-21(2)32(36(51)44-17-7-10-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-23-11-12-23)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-9-6-5-8-22(26)3/h5-6,8-9,13-16,21,23,27-29,32H,4,7,10-12,17-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,27-,28-,29-,32-/m0/s1
InChIKeyWRWQNYZZICZXJZ-ZOLNPRQNSA-N
MW719.84 g/mol
LogP2.43
Rot. Bonds17

About (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 23647484) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID23647484
Molecular FormulaC37H49N7O8
Molecular Weight719.84 g/mol
Exact Mass719.36
IUPAC Name(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C37H49N7O8/c1-4-21(2)32(36(51)44-17-7-10-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-23-11-12-23)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-9-6-5-8-22(26)3/h5-6,8-9,13-16,21,23,27-29,32H,4,7,10-12,17-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,27-,28-,29-,32-/m0/s1
InChIKeyWRWQNYZZICZXJZ-ZOLNPRQNSA-N
XLogP2.43
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(pentanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 23647489
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647495
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[2-[(2-methylphenyl)carbamoylamino]phenoxy]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647492
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19943440
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
(3S)-4-[[(2S)-1-[(2S)-2-[[4-(carbamoylamino)-3-methylphenyl]-[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 70020022
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 134826572
(5S)-6-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-[[(2S)-3-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-6-oxohexanoic acid
CID 146311024
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-N'-[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-oxohexyl]butanediamide
CID 89166412

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 23647484) is (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is WRWQNYZZICZXJZ-ZOLNPRQNSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-4-21(2)32(36(51)44-17-7-10-29(44)33(38)48)43-35(50)28(20-31(46)47)41-34(49)27(18-23-11-12-23)40-30(45)19-24-13-15-25(16-14-24)39-37(52)42-26-9-6-5-8-22(26)3/h5-6,8-9,13-16,21,23,27-29,32H,4,7,10-12,17-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,27-,28-,29-,32-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 719.84 g/mol, XLogP of 2.43, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).