(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

C36H50N8O5 — CID 66670576

IUPAC(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4C5CN(CC[C@H](NC6CCCC6)C(=O)O)CC54)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C36H50N8O5/c1-4-28-34(46)42(2)29-18-37-36(41-32(29)44(28)23-11-7-8-12-23)39-26-14-13-21(17-30(26)49-3)33(45)40-31-24-19-43(20-25(24)31)16-15-27(35(47)48)38-22-9-5-6-10-22/h13-14,17-18,22-25,27-28,31,38H,4-12,15-16,19-20H2,1-3H3,(H,40,45)(H,47,48)(H,37,39,41)/t24?,25?,27-,28+,31?/m0/s1
InChIKeyCOKDJYGPENSTKX-KVEQCLBHSA-N
MW674.85 g/mol
LogP3.77
Rot. Bonds13

About (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid

(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid (PubChem CID 66670576) has the molecular formula C36H50N8O5 and a molecular weight of 674.85 g/mol. Its IUPAC name is (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
PubChem CID66670576
Molecular FormulaC36H50N8O5
Molecular Weight674.85 g/mol
Exact Mass674.39
IUPAC Name(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4C5CN(CC[C@H](NC6CCCC6)C(=O)O)CC54)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C36H50N8O5/c1-4-28-34(46)42(2)29-18-37-36(41-32(29)44(28)23-11-7-8-12-23)39-26-14-13-21(17-30(26)49-3)33(45)40-31-24-19-43(20-25(24)31)16-15-27(35(47)48)38-22-9-5-6-10-22/h13-14,17-18,22-25,27-28,31,38H,4-12,15-16,19-20H2,1-3H3,(H,40,45)(H,47,48)(H,37,39,41)/t24?,25?,27-,28+,31?/m0/s1
InChIKeyCOKDJYGPENSTKX-KVEQCLBHSA-N
XLogP3.77
TPSA152.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.85
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
CID 66670431
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
(2S)-2-cyclohexyl-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]ethylcarbamoylamino]acetic acid
CID 59139946
(2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]-5,5-dimethylhexanoic acid
CID 66670507
N-[3-(chloromethyl)-2-methylpiperidin-4-yl]-4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 163993498
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
cyclopentyl (2S)-2-[[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]acetyl]amino]-4-methylpentanoate
CID 59139956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?
The IUPAC name of (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid (CID 66670576) is (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?
The canonical SMILES for (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4C5CN(CC[C@H](NC6CCCC6)C(=O)O)CC54)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?
The InChIKey is COKDJYGPENSTKX-KVEQCLBHSA-N. The full InChI is InChI=1S/C36H50N8O5/c1-4-28-34(46)42(2)29-18-37-36(41-32(29)44(28)23-11-7-8-12-23)39-26-14-13-21(17-30(26)49-3)33(45)40-31-24-19-43(20-25(24)31)16-15-27(35(47)48)38-22-9-5-6-10-22/h13-14,17-18,22-25,27-28,31,38H,4-12,15-16,19-20H2,1-3H3,(H,40,45)(H,47,48)(H,37,39,41)/t24?,25?,27-,28+,31?/m0/s1.
What are the key properties of (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid?
(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid has a molecular weight of 674.85 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid is sourced from PubChem (CID 66670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).