(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C32H35N9O8 — CID 165430644

IUPAC(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1
InChIKeyFVYSJCKPWXGJBU-VXKWHMMOSA-N
MW673.69 g/mol
LogP0.42
Rot. Bonds16

About (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 165430644) has the molecular formula C32H35N9O8 and a molecular weight of 673.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID165430644
Molecular FormulaC32H35N9O8
Molecular Weight673.69 g/mol
Exact Mass673.26
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESNc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1
InChIKeyFVYSJCKPWXGJBU-VXKWHMMOSA-N
XLogP0.42
TPSA260.48 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 50.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 136235560
{(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-3-[(5-methyl-pyrazine-2-carbonyl)-amino]-propyl}-carbamic acid benzyl ester
CID 44343972
{(R)-1-{[((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-ylcarbamoyl)-methyl]-carbamoyl}-3-[(pyrazine-2-carbonyl)-amino]-propyl}-carbamic acid benzyl ester
CID 44343993
N-[(2-Amino-4-Oxo-1,4-Dihydropteridin-7-Yl)carbonyl]glycyl-L-Phenylalanine
CID 135566777
(2s)-2-[[(2s)-2-[2-[(2-Azanyl-4-Oxidanylidene-1h-Pteridin-7-Yl)carbonylamino]ethanoylamino]-3-Phenyl-Propanoyl]amino]-3-Phenyl-Propanoic Acid
CID 135566778
Benzyl (2-{[(2-Amino-4-Oxo-3,4-Dihydropteridin-7-Yl)carbonyl]amino}ethyl)carbamate
CID 136227759
(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 162647418
(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-2-phenylacetic acid
CID 162652288
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid
CID 162666361
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid
CID 162668076
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 162669169
(2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid
CID 162670156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 165430644) is (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is Nc1nc2nc(C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FVYSJCKPWXGJBU-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 673.69 g/mol, XLogP of 0.42, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 165430644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).