(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C29H35F2N5O6 — CID 162695349

IUPAC(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NC3CC3)CC4(F)F)cc12
InChIInChI=1S/C29H35F2N5O6/c1-42-22-6-2-5-18-17(22)11-20(34-18)27(41)36-14-28(13-29(28,30)31)12-21(36)25(39)35-19(10-15-4-3-9-32-24(15)38)23(37)26(40)33-16-7-8-16/h2,5-6,11,15-16,19,21,23,34,37H,3-4,7-10,12-14H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t15-,19?,21-,23?,28-/m0/s1
InChIKeyDJYWYVSLSFVBDO-USTMNDCNSA-N
MW587.62 g/mol
LogP1.46
Rot. Bonds9

About (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695349) has the molecular formula C29H35F2N5O6 and a molecular weight of 587.62 g/mol. Its IUPAC name is (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695349
Molecular FormulaC29H35F2N5O6
Molecular Weight587.62 g/mol
Exact Mass587.26
IUPAC Name(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NC3CC3)CC4(F)F)cc12
InChIInChI=1S/C29H35F2N5O6/c1-42-22-6-2-5-18-17(22)11-20(34-18)27(41)36-14-28(13-29(28,30)31)12-21(36)25(39)35-19(10-15-4-3-9-32-24(15)38)23(37)26(40)33-16-7-8-16/h2,5-6,11,15-16,19,21,23,34,37H,3-4,7-10,12-14H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t15-,19?,21-,23?,28-/m0/s1
InChIKeyDJYWYVSLSFVBDO-USTMNDCNSA-N
XLogP1.46
TPSA152.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695349) is (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@]4(C[C@H]3C(=O)NC(C[C@@H]3CCCNC3=O)C(O)C(=O)NC3CC3)CC4(F)F)cc12.
What is the InChIKey of (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is DJYWYVSLSFVBDO-USTMNDCNSA-N. The full InChI is InChI=1S/C29H35F2N5O6/c1-42-22-6-2-5-18-17(22)11-20(34-18)27(41)36-14-28(13-29(28,30)31)12-21(36)25(39)35-19(10-15-4-3-9-32-24(15)38)23(37)26(40)33-16-7-8-16/h2,5-6,11,15-16,19,21,23,34,37H,3-4,7-10,12-14H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t15-,19?,21-,23?,28-/m0/s1.
What are the key properties of (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 1.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).