N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide

C39H47N7O7 — CID 137336086

IUPACN-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccc(C)n2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C39H47N7O7/c1-24(2)35-38(50)40-16-18-53-28-14-12-26(13-15-28)20-32(43-36(48)31-11-7-8-25(3)42-31)37(49)44-33(21-27-22-41-30-10-6-5-9-29(27)30)39(51)46(17-19-52-4)23-34(47)45-35/h5-15,22,24,32-33,35,41H,16-21,23H2,1-4H3,(H,40,50)(H,43,48)(H,44,49)(H,45,47)/t32-,33-,35-/m0/s1
InChIKeySWBZKRVATJRTHA-BVPJJHLOSA-N
MW725.85 g/mol
LogP2.06
Rot. Bonds8

About N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide

N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide (PubChem CID 137336086) has the molecular formula C39H47N7O7 and a molecular weight of 725.85 g/mol. Its IUPAC name is N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide
PubChem CID137336086
Molecular FormulaC39H47N7O7
Molecular Weight725.85 g/mol
Exact Mass725.35
IUPAC NameN-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccc(C)n2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C39H47N7O7/c1-24(2)35-38(50)40-16-18-53-28-14-12-26(13-15-28)20-32(43-36(48)31-11-7-8-25(3)42-31)37(49)44-33(21-27-22-41-30-10-6-5-9-29(27)30)39(51)46(17-19-52-4)23-34(47)45-35/h5-15,22,24,32-33,35,41H,16-21,23H2,1-4H3,(H,40,50)(H,43,48)(H,44,49)(H,45,47)/t32-,33-,35-/m0/s1
InChIKeySWBZKRVATJRTHA-BVPJJHLOSA-N
XLogP2.06
TPSA183.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.85
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrole-2-carboxamide
CID 139598677
(2S)-N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrolidine-2-carboxamide
CID 137339474
N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1,4-dimethylpiperidine-4-carboxamide
CID 139599727
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 51564726
N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 137338596
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 135116991
N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide
CID 137340354
(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131926424
(3S,6S,9S,12R,15R,18S)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 125038884
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939

Frequently Asked Questions

What is the IUPAC name of N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide (CID 137336086) is N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide is COCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccc(C)n2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is SWBZKRVATJRTHA-BVPJJHLOSA-N. The full InChI is InChI=1S/C39H47N7O7/c1-24(2)35-38(50)40-16-18-53-28-14-12-26(13-15-28)20-32(43-36(48)31-11-7-8-25(3)42-31)37(49)44-33(21-27-22-41-30-10-6-5-9-29(27)30)39(51)46(17-19-52-4)23-34(47)45-35/h5-15,22,24,32-33,35,41H,16-21,23H2,1-4H3,(H,40,50)(H,43,48)(H,44,49)(H,45,47)/t32-,33-,35-/m0/s1.
What are the key properties of N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide?
N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 725.85 g/mol, XLogP of 2.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,13S,16S)-13-(1H-indol-3-ylmethyl)-11-(2-methoxyethyl)-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 137336086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).