(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

C38H55N9O6 — CID 59139946

IUPAC(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCNC(=O)N[C@H](C(=O)O)C5CCCCC5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H55N9O6/c1-4-29-35(49)45(2)30-23-40-37(44-33(30)47(29)27-12-8-9-13-27)42-28-15-14-25(22-31(28)53-3)34(48)41-26-16-19-46(20-17-26)21-18-39-38(52)43-32(36(50)51)24-10-6-5-7-11-24/h14-15,22-24,26-27,29,32H,4-13,16-21H2,1-3H3,(H,41,48)(H,50,51)(H2,39,43,52)(H,40,42,44)/t29-,32+/m1/s1
InChIKeyPLABMIHPBQCGOJ-PPTMTGTBSA-N
MW733.92 g/mol
LogP4.26
Rot. Bonds13

About (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

(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 (PubChem CID 59139946) has the molecular formula C38H55N9O6 and a molecular weight of 733.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59139946
Molecular FormulaC38H55N9O6
Molecular Weight733.92 g/mol
Exact Mass733.43
IUPAC Name(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
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCNC(=O)N[C@H](C(=O)O)C5CCCCC5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C38H55N9O6/c1-4-29-35(49)45(2)30-23-40-37(44-33(30)47(29)27-12-8-9-13-27)42-28-15-14-25(22-31(28)53-3)34(48)41-26-16-19-46(20-17-26)21-18-39-38(52)43-32(36(50)51)24-10-6-5-7-11-24/h14-15,22-24,26-27,29,32H,4-13,16-21H2,1-3H3,(H,41,48)(H,50,51)(H2,39,43,52)(H,40,42,44)/t29-,32+/m1/s1
InChIKeyPLABMIHPBQCGOJ-PPTMTGTBSA-N
XLogP4.26
TPSA181.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.92
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 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

(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)-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
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
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
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
cyclopentyl (2S)-2-[4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoylamino]-2-phenylacetate
CID 59139942
(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
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
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(CCNC(=O)N[C@H](C(=O)O)C5CCCCC5)CC4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (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?
The InChIKey is PLABMIHPBQCGOJ-PPTMTGTBSA-N. The full InChI is InChI=1S/C38H55N9O6/c1-4-29-35(49)45(2)30-23-40-37(44-33(30)47(29)27-12-8-9-13-27)42-28-15-14-25(22-31(28)53-3)34(48)41-26-16-19-46(20-17-26)21-18-39-38(52)43-32(36(50)51)24-10-6-5-7-11-24/h14-15,22-24,26-27,29,32H,4-13,16-21H2,1-3H3,(H,41,48)(H,50,51)(H2,39,43,52)(H,40,42,44)/t29-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 733.92 g/mol, XLogP of 4.26, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59139946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).