(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide

C37H52N6O7 — CID 135091929

IUPAC(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C37H52N6O7/c1-24(2)33-37(48)40-19-7-12-26-15-16-30(49-3)31(21-26)50-23-32(44)39-18-9-14-28(41-34(45)27-13-8-17-38-22-27)35(46)42-29(36(47)43-33)20-25-10-5-4-6-11-25/h4-6,10-11,15-16,21,24,27-29,33,38H,7-9,12-14,17-20,22-23H2,1-3H3,(H,39,44)(H,40,48)(H,41,45)(H,42,46)(H,43,47)/t27-,28-,29-,33+/m0/s1
InChIKeyNNQSKNVHEHFQCS-AGKKXDHOSA-N
MW692.86 g/mol
LogP1.39
Rot. Bonds6

About (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide

(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide (PubChem CID 135091929) has the molecular formula C37H52N6O7 and a molecular weight of 692.86 g/mol. Its IUPAC name is (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide
PubChem CID135091929
Molecular FormulaC37H52N6O7
Molecular Weight692.86 g/mol
Exact Mass692.39
IUPAC Name(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C37H52N6O7/c1-24(2)33-37(48)40-19-7-12-26-15-16-30(49-3)31(21-26)50-23-32(44)39-18-9-14-28(41-34(45)27-13-8-17-38-22-27)35(46)42-29(36(47)43-33)20-25-10-5-4-6-11-25/h4-6,10-11,15-16,21,24,27-29,33,38H,7-9,12-14,17-20,22-23H2,1-3H3,(H,39,44)(H,40,48)(H,41,45)(H,42,46)(H,43,47)/t27-,28-,29-,33+/m0/s1
InChIKeyNNQSKNVHEHFQCS-AGKKXDHOSA-N
XLogP1.39
TPSA175.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(2R)-2-amino-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]propanamide;hydrochloride
CID 171149441
1-[2-[[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 135108197
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-3-methylimidazole-4-carboxamide
CID 135118151
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135117529
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
CID 135090072
(2S)-N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417004
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 135095490
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131900963
(1R,9aR)-N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 135092491
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
CID 169416122

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide (CID 135091929) is (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide is COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)[C@H]1CCCNC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.
What is the InChIKey of (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide?
The InChIKey is NNQSKNVHEHFQCS-AGKKXDHOSA-N. The full InChI is InChI=1S/C37H52N6O7/c1-24(2)33-37(48)40-19-7-12-26-15-16-30(49-3)31(21-26)50-23-32(44)39-18-9-14-28(41-34(45)27-13-8-17-38-22-27)35(46)42-29(36(47)43-33)20-25-10-5-4-6-11-25/h4-6,10-11,15-16,21,24,27-29,33,38H,7-9,12-14,17-20,22-23H2,1-3H3,(H,39,44)(H,40,48)(H,41,45)(H,42,46)(H,43,47)/t27-,28-,29-,33+/m0/s1.
What are the key properties of (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide?
(3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide has a molecular weight of 692.86 g/mol, XLogP of 1.39, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]piperidine-3-carboxamide is sourced from PubChem (CID 135091929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).