(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide

C29H32N4O5 — CID 126489694

IUPAC(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4[C@]3(O)C2
InChIInChI=1S/C29H32N4O5/c30-25(35)22-2-1-7-32(22)27(37)18-8-15-10-29(38)24-19-11-28(29,12-21(15)31-26(18)36)20-9-16(34)5-6-17(20)23(19)33(24)13-14-3-4-14/h5-6,8-9,14,19,22-24,34,38H,1-4,7,10-13H2,(H2,30,35)(H,31,36)/t19?,22-,23?,24+,28+,29+/m0/s1
InChIKeyCKGTYFNYOWQSFV-RQEIAAJOSA-N
MW516.60 g/mol
LogP1.11
Rot. Bonds4

About (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 126489694) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide
PubChem CID126489694
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4[C@]3(O)C2
InChIInChI=1S/C29H32N4O5/c30-25(35)22-2-1-7-32(22)27(37)18-8-15-10-29(38)24-19-11-28(29,12-21(15)31-26(18)36)20-9-16(34)5-6-17(20)23(19)33(24)13-14-3-4-14/h5-6,8-9,14,19,22-24,34,38H,1-4,7,10-13H2,(H2,30,35)(H,31,36)/t19?,22-,23?,24+,28+,29+/m0/s1
InChIKeyCKGTYFNYOWQSFV-RQEIAAJOSA-N
XLogP1.11
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(1R,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 163415998
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109
(2S)-1-[(10R,11S)-12-(cyclopropylmethyl)-18-hydroxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16-tetraene-6-carbonyl]pyrrolidine-2-carboxamide
CID 126489693
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
(11R)-12-(cyclopropylmethyl)-10,18-dihydroxy-5-oxo-4-azahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxylic acid
CID 144643702
(1R,10S,11R)-6-[(2S)-2-acetylpyrrolidine-1-carbonyl]-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-6-(1,3-dihydroisoindole-2-carbonyl)-16-hydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(piperidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1S,10R,11R)-21-(cyclopropylmethyl)-16-hydroxy-6-(pyrrolidine-1-carbonyl)-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one;(1R,10S,11R)-10,16-dihydroxy-21-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 159899217
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-5a,6-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 144643576
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114
1-(2,5-dihydroxybenzoyl)piperidine-2-carboxamide
CID 107722668
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
1-[12-(cyclopropylmethyl)-1-(2,6-dimethyl-5-nitrosohepta-2,4,6-trien-3-yl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 123993081

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide (CID 126489694) is (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)C[C@]13CC4C(c5ccc(O)cc51)N(CC1CC1)[C@H]4[C@]3(O)C2.
What is the InChIKey of (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is CKGTYFNYOWQSFV-RQEIAAJOSA-N. The full InChI is InChI=1S/C29H32N4O5/c30-25(35)22-2-1-7-32(22)27(37)18-8-15-10-29(38)24-19-11-28(29,12-21(15)31-26(18)36)20-9-16(34)5-6-17(20)23(19)33(24)13-14-3-4-14/h5-6,8-9,14,19,22-24,34,38H,1-4,7,10-13H2,(H2,30,35)(H,31,36)/t19?,22-,23?,24+,28+,29+/m0/s1.
What are the key properties of (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,10S,11R)-12-(cyclopropylmethyl)-10,17-dihydroxy-5-oxo-4,12-diazahexacyclo[9.8.2.01,10.03,8.013,21.014,19]henicosa-3(8),6,14(19),15,17-pentaene-6-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).