(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid

C33H45N7O8 — CID 58903945

IUPAC(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)NCCN(CCNC(C)=O)CC(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C33H45N7O8/c1-22(41)34-15-17-40(18-16-35-23(2)42)21-30(44)36-13-14-37-32(47)29(20-31(45)46)39-33(48)28(38-24(3)43)19-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,28-29H,13-21H2,1-3H3,(H,34,41)(H,35,42)(H,36,44)(H,37,47)(H,38,43)(H,39,48)(H,45,46)/t28-,29-/m0/s1
InChIKeyJMGAKMDZFNGWJY-VMPREFPWSA-N
MW667.76 g/mol
LogP-0.83
Rot. Bonds20

About (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 58903945) has the molecular formula C33H45N7O8 and a molecular weight of 667.76 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID58903945
Molecular FormulaC33H45N7O8
Molecular Weight667.76 g/mol
Exact Mass667.33
IUPAC Name(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid
SMILESCC(=O)NCCN(CCNC(C)=O)CC(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C33H45N7O8/c1-22(41)34-15-17-40(18-16-35-23(2)42)21-30(44)36-13-14-37-32(47)29(20-31(45)46)39-33(48)28(38-24(3)43)19-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,28-29H,13-21H2,1-3H3,(H,34,41)(H,35,42)(H,36,44)(H,37,47)(H,38,43)(H,39,48)(H,45,46)/t28-,29-/m0/s1
InChIKeyJMGAKMDZFNGWJY-VMPREFPWSA-N
XLogP-0.83
TPSA215.14 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 5-0.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-[2-[2-[2-[[2-[bis[2-(acetylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]ethylamino]-3-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-4-oxobutanoic acid;gadolinium
CID 58601921
(3S)-4-[[3-[[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]methyl]phenyl]methylamino]-3-methyl-4-oxobutanoic acid
CID 58601931
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-acetamido-N-(2-fluoroethyl)-3-phenylpropanamide
CID 75581237
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
CID 170422531
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid (CID 58903945) is (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid is CC(=O)NCCN(CCNC(C)=O)CC(=O)NCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O.
What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is JMGAKMDZFNGWJY-VMPREFPWSA-N. The full InChI is InChI=1S/C33H45N7O8/c1-22(41)34-15-17-40(18-16-35-23(2)42)21-30(44)36-13-14-37-32(47)29(20-31(45)46)39-33(48)28(38-24(3)43)19-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-12,28-29H,13-21H2,1-3H3,(H,34,41)(H,35,42)(H,36,44)(H,37,47)(H,38,43)(H,39,48)(H,45,46)/t28-,29-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 667.76 g/mol, XLogP of -0.83, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-4-[2-[[2-[bis(2-acetamidoethyl)amino]acetyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58903945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).