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

C30H47N7O11 — CID 58794979

IUPAC2-[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
SMILESCC(C)C[C@@H](N)C(=O)NNC(=O)CCc1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C30H47N7O11/c1-20(2)13-23(31)30(48)34-33-24(38)8-7-21-3-5-22(6-4-21)14-32-25(39)15-35(9-11-36(16-26(40)41)17-27(42)43)10-12-37(18-28(44)45)19-29(46)47/h3-6,20,23H,7-19,31H2,1-2H3,(H,32,39)(H,33,38)(H,34,48)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t23-/m1/s1
InChIKeyNCAZOHOZMMEYDP-HSZRJFAPSA-N
MW681.74 g/mol
LogP-2.00
Rot. Bonds24

About 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

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 (PubChem CID 58794979) has the molecular formula C30H47N7O11 and a molecular weight of 681.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58794979
Molecular FormulaC30H47N7O11
Molecular Weight681.74 g/mol
Exact Mass681.33
IUPAC Name2-[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
SMILESCC(C)C[C@@H](N)C(=O)NNC(=O)CCc1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C30H47N7O11/c1-20(2)13-23(31)30(48)34-33-24(38)8-7-21-3-5-22(6-4-21)14-32-25(39)15-35(9-11-36(16-26(40)41)17-27(42)43)10-12-37(18-28(44)45)19-29(46)47/h3-6,20,23H,7-19,31H2,1-2H3,(H,32,39)(H,33,38)(H,34,48)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t23-/m1/s1
InChIKeyNCAZOHOZMMEYDP-HSZRJFAPSA-N
XLogP-2.00
TPSA272.24 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 5-2.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-[2-aminoethyl-[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 89171933
3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 159938009
2-[3-[[2-(benzylamino)-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]propyl-(carboxymethyl)amino]acetic acid
CID 102214545
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
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064153
(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
CID 119723638
(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119723637
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-2-amino-N-[2-(4-fluorophenyl)ethyl]-4-methylpentanamide;hydrochloride
CID 119675788
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](N)C(=O)NNC(=O)CCc1ccc(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-[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?
The InChIKey is NCAZOHOZMMEYDP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H47N7O11/c1-20(2)13-23(31)30(48)34-33-24(38)8-7-21-3-5-22(6-4-21)14-32-25(39)15-35(9-11-36(16-26(40)41)17-27(42)43)10-12-37(18-28(44)45)19-29(46)47/h3-6,20,23H,7-19,31H2,1-2H3,(H,32,39)(H,33,38)(H,34,48)(H,40,41)(H,42,43)(H,44,45)(H,46,47)/t23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 681.74 g/mol, XLogP of -2.00, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58794979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).