(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid

C38H63N3O6 — CID 58509881

IUPAC(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid
SMILESCCC[C@@H](CC(=O)[C@@H]1CC2(CN1C(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H]1CCCN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)O
InChIInChI=1S/C38H63N3O6/c1-11-14-24(33(46)47)19-28(42)27-21-38(36(8,9)37(38)16-13-17-37)23-41(27)32(45)26(34(2,3)4)20-29(43)30(35(5,6)7)39-31(44)25-15-12-18-40(10)22-25/h24-27,30H,11-23H2,1-10H3,(H,39,44)(H,46,47)/t24-,25-,26-,27-,30+,38?/m0/s1
InChIKeyURPXGBFGHXNPFC-SXJIHABESA-N
MW657.94 g/mol
LogP5.74
Rot. Bonds12

About (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid

(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid (PubChem CID 58509881) has the molecular formula C38H63N3O6 and a molecular weight of 657.94 g/mol. Its IUPAC name is (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid
PubChem CID58509881
Molecular FormulaC38H63N3O6
Molecular Weight657.94 g/mol
Exact Mass657.47
IUPAC Name(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid
SMILESCCC[C@@H](CC(=O)[C@@H]1CC2(CN1C(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H]1CCCN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)O
InChIInChI=1S/C38H63N3O6/c1-11-14-24(33(46)47)19-28(42)27-21-38(36(8,9)37(38)16-13-17-37)23-41(27)32(45)26(34(2,3)4)20-29(43)30(35(5,6)7)39-31(44)25-15-12-18-40(10)22-25/h24-27,30H,11-23H2,1-10H3,(H,39,44)(H,46,47)/t24-,25-,26-,27-,30+,38?/m0/s1
InChIKeyURPXGBFGHXNPFC-SXJIHABESA-N
XLogP5.74
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid?
The IUPAC name of (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid (CID 58509881) is (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid is CCC[C@@H](CC(=O)[C@@H]1CC2(CN1C(=O)[C@H](CC(=O)[C@@H](NC(=O)[C@H]1CCCN(C)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid?
The InChIKey is URPXGBFGHXNPFC-SXJIHABESA-N. The full InChI is InChI=1S/C38H63N3O6/c1-11-14-24(33(46)47)19-28(42)27-21-38(36(8,9)37(38)16-13-17-37)23-41(27)32(45)26(34(2,3)4)20-29(43)30(35(5,6)7)39-31(44)25-15-12-18-40(10)22-25/h24-27,30H,11-23H2,1-10H3,(H,39,44)(H,46,47)/t24-,25-,26-,27-,30+,38?/m0/s1.
What are the key properties of (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid?
(2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid has a molecular weight of 657.94 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(8S)-7-[(2R,5S)-2-tert-butyl-6,6-dimethyl-5-[[(3S)-1-methylpiperidine-3-carbonyl]amino]-4-oxoheptanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 58509881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).