(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate

C67H82N14O10 — CID 158314205

IUPAC(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)O)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C36H45N7O5.C31H37N7O5/c1-4-29-34(45)42(2)30-21-38-36(41-32(30)43(29)25-9-5-6-10-25)40-28-18-15-23(20-31(28)47-3)33(44)39-24-16-13-22(14-17-24)19-27(37)35(46)48-26-11-7-8-12-26;1-4-24-29(40)37(2)25-17-33-31(36-27(25)38(24)21-7-5-6-8-21)35-23-14-11-19(16-26(23)43-3)28(39)34-20-12-9-18(10-13-20)15-22(32)30(41)42/h13-18,20-21,25-27,29H,4-12,19,37H2,1-3H3,(H,39,44)(H,38,40,41);9-14,16-17,21-22,24H,4-8,15,32H2,1-3H3,(H,34,39)(H,41,42)(H,33,35,36)/t27-,29+;22-,24+/m00/s1
InChIKeyGOBBQRVBISUMOS-QRFJVXSYSA-N
MW1243.48 g/mol
LogP9.28
Rot. Bonds21

About (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate

(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate (PubChem CID 158314205) has the molecular formula C67H82N14O10 and a molecular weight of 1243.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate
PubChem CID158314205
Molecular FormulaC67H82N14O10
Molecular Weight1243.48 g/mol
Exact Mass1242.63
IUPAC Name(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)O)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C36H45N7O5.C31H37N7O5/c1-4-29-34(45)42(2)30-21-38-36(41-32(30)43(29)25-9-5-6-10-25)40-28-18-15-23(20-31(28)47-3)33(44)39-24-16-13-22(14-17-24)19-27(37)35(46)48-26-11-7-8-12-26;1-4-24-29(40)37(2)25-17-33-31(36-27(25)38(24)21-7-5-6-8-21)35-23-14-11-19(16-26(23)43-3)28(39)34-20-12-9-18(10-13-20)15-22(32)30(41)42/h13-18,20-21,25-27,29H,4-12,19,37H2,1-3H3,(H,39,44)(H,38,40,41);9-14,16-17,21-22,24H,4-8,15,32H2,1-3H3,(H,34,39)(H,41,42)(H,33,35,36)/t27-,29+;22-,24+/m00/s1
InChIKeyGOBBQRVBISUMOS-QRFJVXSYSA-N
XLogP9.28
TPSA315.02 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.48
LogP ≤ 59.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl (2S)-2-amino-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxypentanoate;cyclopentyl (2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-4-hydroxy-2-(methylamino)pentanoate;cyclopentyl (E,2S)-5-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]-2-(methylamino)pent-4-enoate
CID 159207022
cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate
CID 25024081
(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
(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
(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
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
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
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate?
The IUPAC name of (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate (CID 158314205) is (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate.
What is the SMILES notation for (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate?
The canonical SMILES for (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)O)cc4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)Nc4ccc(C[C@H](N)C(=O)OC5CCCC5)cc4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate?
The InChIKey is GOBBQRVBISUMOS-QRFJVXSYSA-N. The full InChI is InChI=1S/C36H45N7O5.C31H37N7O5/c1-4-29-34(45)42(2)30-21-38-36(41-32(30)43(29)25-9-5-6-10-25)40-28-18-15-23(20-31(28)47-3)33(44)39-24-16-13-22(14-17-24)19-27(37)35(46)48-26-11-7-8-12-26;1-4-24-29(40)37(2)25-17-33-31(36-27(25)38(24)21-7-5-6-8-21)35-23-14-11-19(16-26(23)43-3)28(39)34-20-12-9-18(10-13-20)15-22(32)30(41)42/h13-18,20-21,25-27,29H,4-12,19,37H2,1-3H3,(H,39,44)(H,38,40,41);9-14,16-17,21-22,24H,4-8,15,32H2,1-3H3,(H,34,39)(H,41,42)(H,33,35,36)/t27-,29+;22-,24+/m00/s1.
What are the key properties of (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate?
(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate has a molecular weight of 1243.48 g/mol, XLogP of 9.28, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 158314205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).