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

C46H59N11O9 — CID 11520823

IUPAC3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid
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](CCC(=O)O)NC1=O
InChIInChI=1S/C46H59N11O9/c1-2-3-12-33-41(62)55-35(18-20-39(59)60)43(64)56-36(23-26-15-16-27-9-4-5-10-28(27)22-26)44(65)54-34(14-8-21-50-46(48)49)42(63)57-37(24-29-25-51-31-13-7-6-11-30(29)31)45(66)53-32(40(47)61)17-19-38(58)52-33/h4-7,9-11,13,15-16,22,25,32-37,51H,2-3,8,12,14,17-21,23-24H2,1H3,(H2,47,61)(H,52,58)(H,53,66)(H,54,65)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,48,49,50)/t32-,33-,34-,35-,36+,37-/m0/s1
InChIKeyPAILFUNFWZLMMN-BWBQVKFQSA-N
MW910.05 g/mol
LogP0.40
Rot. Bonds15

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

3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid (PubChem CID 11520823) has the molecular formula C46H59N11O9 and a molecular weight of 910.05 g/mol. Its IUPAC name is 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid
PubChem CID11520823
Molecular FormulaC46H59N11O9
Molecular Weight910.05 g/mol
Exact Mass909.45
IUPAC Name3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid
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](CCC(=O)O)NC1=O
InChIInChI=1S/C46H59N11O9/c1-2-3-12-33-41(62)55-35(18-20-39(59)60)43(64)56-36(23-26-15-16-27-9-4-5-10-28(27)22-26)44(65)54-34(14-8-21-50-46(48)49)42(63)57-37(24-29-25-51-31-13-7-6-11-30(29)31)45(66)53-32(40(47)61)17-19-38(58)52-33/h4-7,9-11,13,15-16,22,25,32-37,51H,2-3,8,12,14,17-21,23-24H2,1H3,(H2,47,61)(H,52,58)(H,53,66)(H,54,65)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,48,49,50)/t32-,33-,34-,35-,36+,37-/m0/s1
InChIKeyPAILFUNFWZLMMN-BWBQVKFQSA-N
XLogP0.40
TPSA335.18 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.05
LogP ≤ 50.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

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'}

Analyze 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid (CID 11520823) is 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid 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](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid?
The InChIKey is PAILFUNFWZLMMN-BWBQVKFQSA-N. The full InChI is InChI=1S/C46H59N11O9/c1-2-3-12-33-41(62)55-35(18-20-39(59)60)43(64)56-36(23-26-15-16-27-9-4-5-10-28(27)22-26)44(65)54-34(14-8-21-50-46(48)49)42(63)57-37(24-29-25-51-31-13-7-6-11-30(29)31)45(66)53-32(40(47)61)17-19-38(58)52-33/h4-7,9-11,13,15-16,22,25,32-37,51H,2-3,8,12,14,17-21,23-24H2,1H3,(H2,47,61)(H,52,58)(H,53,66)(H,54,65)(H,55,62)(H,56,64)(H,57,63)(H,59,60)(H4,48,49,50)/t32-,33-,34-,35-,36+,37-/m0/s1.
What are the key properties of 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid?
3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid has a molecular weight of 910.05 g/mol, XLogP of 0.40, 15 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8R,11S,14S,17S)-2-butyl-17-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicos-5-yl]propanoic acid is sourced from PubChem (CID 11520823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).