(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid

C37H43N5O10 — CID 102226946

IUPAC(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
SMILESCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H43N5O10/c1-2-18-38-33(47)29(21-31(43)44)40-36(50)30(22-32(45)46)41-34(48)27(19-24-12-6-3-7-13-24)39-35(49)28(20-25-14-8-4-9-15-25)42-37(51)52-23-26-16-10-5-11-17-26/h3-17,27-30H,2,18-23H2,1H3,(H,38,47)(H,39,49)(H,40,50)(H,41,48)(H,42,51)(H,43,44)(H,45,46)/t27-,28-,29-,30-/m0/s1
InChIKeyBYHJTNLOSLUPKR-KRCBVYEFSA-N
MW717.78 g/mol
LogP1.70
Rot. Bonds20

About (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid

(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid (PubChem CID 102226946) has the molecular formula C37H43N5O10 and a molecular weight of 717.78 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
PubChem CID102226946
Molecular FormulaC37H43N5O10
Molecular Weight717.78 g/mol
Exact Mass717.30
IUPAC Name(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
SMILESCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H43N5O10/c1-2-18-38-33(47)29(21-31(43)44)40-36(50)30(22-32(45)46)41-34(48)27(19-24-12-6-3-7-13-24)39-35(49)28(20-25-14-8-4-9-15-25)42-37(51)52-23-26-16-10-5-11-17-26/h3-17,27-30H,2,18-23H2,1H3,(H,38,47)(H,39,49)(H,40,50)(H,41,48)(H,42,51)(H,43,44)(H,45,46)/t27-,28-,29-,30-/m0/s1
InChIKeyBYHJTNLOSLUPKR-KRCBVYEFSA-N
XLogP1.70
TPSA229.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.78
LogP ≤ 51.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid (CID 102226946) is (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid is CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is BYHJTNLOSLUPKR-KRCBVYEFSA-N. The full InChI is InChI=1S/C37H43N5O10/c1-2-18-38-33(47)29(21-31(43)44)40-36(50)30(22-32(45)46)41-34(48)27(19-24-12-6-3-7-13-24)39-35(49)28(20-25-14-8-4-9-15-25)42-37(51)52-23-26-16-10-5-11-17-26/h3-17,27-30H,2,18-23H2,1H3,(H,38,47)(H,39,49)(H,40,50)(H,41,48)(H,42,51)(H,43,44)(H,45,46)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid?
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 717.78 g/mol, XLogP of 1.70, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 102226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).