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

C38H47N7O7 — CID 139598677

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]-1-methylpyrrole-2-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccn2C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C38H47N7O7/c1-24(2)34-37(49)39-15-18-52-27-13-11-25(12-14-27)20-30(41-36(48)32-10-7-16-44(32)3)35(47)42-31(21-26-22-40-29-9-6-5-8-28(26)29)38(50)45(17-19-51-4)23-33(46)43-34/h5-14,16,22,24,30-31,34,40H,15,17-21,23H2,1-4H3,(H,39,49)(H,41,48)(H,42,47)(H,43,46)/t30-,31-,34-/m0/s1
InChIKeyQLKWVIZCPWJXJD-JHFJJOSTSA-N
MW713.84 g/mol
LogP1.70
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]-1-methylpyrrole-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]-1-methylpyrrole-2-carboxamide (PubChem CID 139598677) has the molecular formula C38H47N7O7 and a molecular weight of 713.84 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]-1-methylpyrrole-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]-1-methylpyrrole-2-carboxamide
PubChem CID139598677
Molecular FormulaC38H47N7O7
Molecular Weight713.84 g/mol
Exact Mass713.35
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]-1-methylpyrrole-2-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccn2C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C38H47N7O7/c1-24(2)34-37(49)39-15-18-52-27-13-11-25(12-14-27)20-30(41-36(48)32-10-7-16-44(32)3)35(47)42-31(21-26-22-40-29-9-6-5-8-28(26)29)38(50)45(17-19-51-4)23-33(46)43-34/h5-14,16,22,24,30-31,34,40H,15,17-21,23H2,1-4H3,(H,39,49)(H,41,48)(H,42,47)(H,43,46)/t30-,31-,34-/m0/s1
InChIKeyQLKWVIZCPWJXJD-JHFJJOSTSA-N
XLogP1.70
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.84
LogP ≤ 51.70
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]-1-methylpyrrole-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]-6-methylpyridine-2-carboxamide
CID 137336086
(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
N-[(4S,10R,13S,16S)-8-(cyclopropylmethyl)-13-[(4-methoxyphenyl)methyl]-10-methyl-4-(2-methylpropyl)-6,9,12,15-tetraoxo-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1-methylpyrrole-2-carboxamide
CID 137336897
(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
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 51564726
(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
(3R,6R,15R,18R)-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 163325235
(3R,6R,9R,12S,15R,18R)-9,12-bis[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 163104995
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887

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]-1-methylpyrrole-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]-1-methylpyrrole-2-carboxamide (CID 139598677) 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]-1-methylpyrrole-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]-1-methylpyrrole-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]-1-methylpyrrole-2-carboxamide is COCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)c2cccn2C)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]-1-methylpyrrole-2-carboxamide?
The InChIKey is QLKWVIZCPWJXJD-JHFJJOSTSA-N. The full InChI is InChI=1S/C38H47N7O7/c1-24(2)34-37(49)39-15-18-52-27-13-11-25(12-14-27)20-30(41-36(48)32-10-7-16-44(32)3)35(47)42-31(21-26-22-40-29-9-6-5-8-28(26)29)38(50)45(17-19-51-4)23-33(46)43-34/h5-14,16,22,24,30-31,34,40H,15,17-21,23H2,1-4H3,(H,39,49)(H,41,48)(H,42,47)(H,43,46)/t30-,31-,34-/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]-1-methylpyrrole-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]-1-methylpyrrole-2-carboxamide has a molecular weight of 713.84 g/mol, XLogP of 1.70, 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]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139598677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).