(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

C29H34N4O4 — CID 126489693

IUPAC(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
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)C1=C3CC(O)C=C1
InChIInChI=1S/C29H34N4O4/c30-25(35)23-2-1-7-33(23)27(37)18-8-16-9-21-24-29(14-32(24)12-15-3-4-15)13-28(21,11-22(16)31-26(18)36)20-10-17(34)5-6-19(20)29/h5-6,8,15,17,21,23-24,34H,1-4,7,9-14H2,(H2,30,35)(H,31,36)/t17?,21-,23-,24-,28?,29?/m0/s1
InChIKeyAZDFVSBHXZOWRG-BLVVLEMNSA-N
MW502.62 g/mol
LogP1.28
Rot. Bonds4

About (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

(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 (PubChem CID 126489693) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126489693
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name(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
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)C1=C3CC(O)C=C1
InChIInChI=1S/C29H34N4O4/c30-25(35)23-2-1-7-33(23)27(37)18-8-16-9-21-24-29(14-32(24)12-15-3-4-15)13-28(21,11-22(16)31-26(18)36)20-10-17(34)5-6-19(20)29/h5-6,8,15,17,21,23-24,34H,1-4,7,9-14H2,(H2,30,35)(H,31,36)/t17?,21-,23-,24-,28?,29?/m0/s1
InChIKeyAZDFVSBHXZOWRG-BLVVLEMNSA-N
XLogP1.28
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
21-(cyclopropylmethyl)-16-hydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 139271649
(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
CID 90231089
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977
(1S,10R,11R)-6-acetyl-21-(cyclopropylmethyl)-16-methoxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262250
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
(2S)-2-[[(10R)-21-(cyclopropylmethyl)-16-hydroxy-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 144643692
(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
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4[C@@H]1C2)C1=C3CC(O)C=C1.
What is the InChIKey of (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?
The InChIKey is AZDFVSBHXZOWRG-BLVVLEMNSA-N. The full InChI is InChI=1S/C29H34N4O4/c30-25(35)23-2-1-7-33(23)27(37)18-8-16-9-21-24-29(14-32(24)12-15-3-4-15)13-28(21,11-22(16)31-26(18)36)20-10-17(34)5-6-19(20)29/h5-6,8,15,17,21,23-24,34H,1-4,7,9-14H2,(H2,30,35)(H,31,36)/t17?,21-,23-,24-,28?,29?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.62 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126489693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).