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

C40H55N7O7 — CID 139599727

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]-1,4-dimethylpiperidine-4-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)C2(C)CCN(C)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C40H55N7O7/c1-26(2)35-37(50)41-16-20-54-29-12-10-27(11-13-29)22-32(44-39(52)40(3)14-17-46(4)18-15-40)36(49)43-33(23-28-24-42-31-9-7-6-8-30(28)31)38(51)47(19-21-53-5)25-34(48)45-35/h6-13,24,26,32-33,35,42H,14-23,25H2,1-5H3,(H,41,50)(H,43,49)(H,44,52)(H,45,48)/t32-,33-,35-/m0/s1
InChIKeyLWDUUBADMARUJD-BVPJJHLOSA-N
MW745.92 g/mol
LogP1.78
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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-carboxamide (PubChem CID 139599727) has the molecular formula C40H55N7O7 and a molecular weight of 745.92 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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-carboxamide
PubChem CID139599727
Molecular FormulaC40H55N7O7
Molecular Weight745.92 g/mol
Exact Mass745.42
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]-1,4-dimethylpiperidine-4-carboxamide
SMILESCOCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)C2(C)CCN(C)CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C40H55N7O7/c1-26(2)35-37(50)41-16-20-54-29-12-10-27(11-13-29)22-32(44-39(52)40(3)14-17-46(4)18-15-40)36(49)43-33(23-28-24-42-31-9-7-6-8-30(28)31)38(51)47(19-21-53-5)25-34(48)45-35/h6-13,24,26,32-33,35,42H,14-23,25H2,1-5H3,(H,41,50)(H,43,49)(H,44,52)(H,45,48)/t32-,33-,35-/m0/s1
InChIKeyLWDUUBADMARUJD-BVPJJHLOSA-N
XLogP1.78
TPSA174.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.92
LogP ≤ 51.78
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]-1,4-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

(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-methylpyrrole-2-carboxamide
CID 139598677
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
(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131914656
(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
(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
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 636495

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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-carboxamide (CID 139599727) 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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-carboxamide is COCCN1CC(=O)N[C@@H](C(C)C)C(=O)NCCOc2ccc(cc2)C[C@H](NC(=O)C2(C)CCN(C)CC2)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]-1,4-dimethylpiperidine-4-carboxamide?
The InChIKey is LWDUUBADMARUJD-BVPJJHLOSA-N. The full InChI is InChI=1S/C40H55N7O7/c1-26(2)35-37(50)41-16-20-54-29-12-10-27(11-13-29)22-32(44-39(52)40(3)14-17-46(4)18-15-40)36(49)43-33(23-28-24-42-31-9-7-6-8-30(28)31)38(51)47(19-21-53-5)25-34(48)45-35/h6-13,24,26,32-33,35,42H,14-23,25H2,1-5H3,(H,41,50)(H,43,49)(H,44,52)(H,45,48)/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]-1,4-dimethylpiperidine-4-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]-1,4-dimethylpiperidine-4-carboxamide has a molecular weight of 745.92 g/mol, XLogP of 1.78, 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]-1,4-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 139599727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).