(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C46H61N11O7 — CID 11700730

IUPAC(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
SMILESCCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C46H61N11O7/c1-4-5-14-34-42(61)57-39(26(2)3)45(64)56-36(23-27-17-18-28-11-6-7-12-29(28)22-27)43(62)54-35(16-10-21-50-46(48)49)41(60)55-37(24-30-25-51-32-15-9-8-13-31(30)32)44(63)53-33(40(47)59)19-20-38(58)52-34/h6-9,11-13,15,17-18,22,25-26,33-37,39,51H,4-5,10,14,16,19-21,23-24H2,1-3H3,(H2,47,59)(H,52,58)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H,57,61)(H4,48,49,50)/t33-,34-,35-,36+,37-,39-/m0/s1
InChIKeyGVZTZLFKKLVBJF-JDABYTJISA-N
MW880.06 g/mol
LogP1.19
Rot. Bonds13

About (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 11700730) has the molecular formula C46H61N11O7 and a molecular weight of 880.06 g/mol. Its IUPAC name is (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

Compound Name(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
PubChem CID11700730
Molecular FormulaC46H61N11O7
Molecular Weight880.06 g/mol
Exact Mass879.48
IUPAC Name(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
SMILESCCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C46H61N11O7/c1-4-5-14-34-42(61)57-39(26(2)3)45(64)56-36(23-27-17-18-28-11-6-7-12-29(28)22-27)43(62)54-35(16-10-21-50-46(48)49)41(60)55-37(24-30-25-51-32-15-9-8-13-31(30)32)44(63)53-33(40(47)59)19-20-38(58)52-34/h6-9,11-13,15,17-18,22,25-26,33-37,39,51H,4-5,10,14,16,19-21,23-24H2,1-3H3,(H2,47,59)(H,52,58)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H,57,61)(H4,48,49,50)/t33-,34-,35-,36+,37-,39-/m0/s1
InChIKeyGVZTZLFKKLVBJF-JDABYTJISA-N
XLogP1.19
TPSA297.88 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.06
LogP ≤ 51.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The IUPAC name of (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 11700730) is (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.
What is the SMILES notation for (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The canonical SMILES for (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
The InChIKey is GVZTZLFKKLVBJF-JDABYTJISA-N. The full InChI is InChI=1S/C46H61N11O7/c1-4-5-14-34-42(61)57-39(26(2)3)45(64)56-36(23-27-17-18-28-11-6-7-12-29(28)22-27)43(62)54-35(16-10-21-50-46(48)49)41(60)55-37(24-30-25-51-32-15-9-8-13-31(30)32)44(63)53-33(40(47)59)19-20-38(58)52-34/h6-9,11-13,15,17-18,22,25-26,33-37,39,51H,4-5,10,14,16,19-21,23-24H2,1-3H3,(H2,47,59)(H,52,58)(H,53,63)(H,54,62)(H,55,60)(H,56,64)(H,57,61)(H4,48,49,50)/t33-,34-,35-,36+,37-,39-/m0/s1.
What are the key properties of (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?
(2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 880.06 g/mol, XLogP of 1.19, 13 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,11S,14S,17S)-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-5-propan-2-yl-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 11700730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).