(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C43H56N10O8 — CID 135499582

IUPAC(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2C1CCC(CO)O1
InChIInChI=1S/C33H44N6O5.C10H12N4O3/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44);4-7,15H,1-3H2,(H,11,12,16)/t26-,27-,28+;/m0./s1
InChIKeyOXQQFQJSPPKLOR-YMNILEOASA-N
MW840.98 g/mol
LogP2.55
Rot. Bonds15

About (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135499582) has the molecular formula C43H56N10O8 and a molecular weight of 840.98 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135499582
Molecular FormulaC43H56N10O8
Molecular Weight840.98 g/mol
Exact Mass840.43
IUPAC Name(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2C1CCC(CO)O1
InChIInChI=1S/C33H44N6O5.C10H12N4O3/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44);4-7,15H,1-3H2,(H,11,12,16)/t26-,27-,28+;/m0./s1
InChIKeyOXQQFQJSPPKLOR-YMNILEOASA-N
XLogP2.55
TPSA259.78 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.98
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135499582) is (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C.O=c1[nH]cnc2c1ncn2C1CCC(CO)O1.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is OXQQFQJSPPKLOR-YMNILEOASA-N. The full InChI is InChI=1S/C33H44N6O5.C10H12N4O3/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25;15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44);4-7,15H,1-3H2,(H,11,12,16)/t26-,27-,28+;/m0./s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
(2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 840.98 g/mol, XLogP of 2.55, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;9-[5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135499582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).