2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C38H46N8O12 — CID 58794959

IUPAC2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESN[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)NNC(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C38H46N8O12/c39-30(18-25-8-12-29(13-9-25)41-36(56)27-4-2-1-3-5-27)38(58)43-42-37(57)28-10-6-26(7-11-28)19-40-31(47)20-44(14-16-45(21-32(48)49)22-33(50)51)15-17-46(23-34(52)53)24-35(54)55/h1-13,30H,14-24,39H2,(H,40,47)(H,41,56)(H,42,57)(H,43,58)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t30-/m1/s1
InChIKeyPSQBVNREMBENMQ-SSEXGKCCSA-N
MW806.83 g/mol
LogP-0.87
Rot. Bonds24

About 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 58794959) has the molecular formula C38H46N8O12 and a molecular weight of 806.83 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID58794959
Molecular FormulaC38H46N8O12
Molecular Weight806.83 g/mol
Exact Mass806.32
IUPAC Name2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESN[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)NNC(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C38H46N8O12/c39-30(18-25-8-12-29(13-9-25)41-36(56)27-4-2-1-3-5-27)38(58)43-42-37(57)28-10-6-26(7-11-28)19-40-31(47)20-44(14-16-45(21-32(48)49)22-33(50)51)15-17-46(23-34(52)53)24-35(54)55/h1-13,30H,14-24,39H2,(H,40,47)(H,41,56)(H,42,57)(H,43,58)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t30-/m1/s1
InChIKeyPSQBVNREMBENMQ-SSEXGKCCSA-N
XLogP-0.87
TPSA301.34 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 5-0.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[[4-[[(2-amino-1,3-dihydroindene-2-carbonyl)amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794939
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
2-[2-[[2-[[4-[3-[2-[(2R)-2-amino-4-methylpentanoyl]hydrazinyl]-3-oxopropyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794979
(2S)-2-amino-3-[4-[(4-phenylbenzoyl)amino]phenyl]propanoic acid
CID 58987459
N-[4-(2-amino-3-hydroxypropyl)phenyl]benzamide
CID 22634902
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
N-benzyl-4-[[2-(dipropylamino)acetyl]amino]benzamide
CID 54818841
N'-[(2R)-2-amino-4-phenylbutanoyl]-4-[(sulfanylamino)methyl]benzohydrazide
CID 137390669
2-[2-[[2-[2-[2-[2-[[1-[2-[(2R)-2-amino-4-phenylbutanoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 58794924
2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 89171933
4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-N,N-dimethylbenzamide
CID 119277683
N-[4-[2-amino-3-(hydroxyamino)-3-oxopropyl]phenyl]-4-methylbenzamide
CID 23148417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 58794959) is 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is N[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)C(=O)NNC(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is PSQBVNREMBENMQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H46N8O12/c39-30(18-25-8-12-29(13-9-25)41-36(56)27-4-2-1-3-5-27)38(58)43-42-37(57)28-10-6-26(7-11-28)19-40-31(47)20-44(14-16-45(21-32(48)49)22-33(50)51)15-17-46(23-34(52)53)24-35(54)55/h1-13,30H,14-24,39H2,(H,40,47)(H,41,56)(H,42,57)(H,43,58)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/t30-/m1/s1.
What are the key properties of 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 806.83 g/mol, XLogP of -0.87, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[4-[[[(2R)-2-amino-3-(4-benzamidophenyl)propanoyl]amino]carbamoyl]phenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58794959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).