N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide

C64H70N12O6 — CID 87971569

IUPACN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide
SMILESNCCCC[C@@H](NC(=O)c1cccc2[nH]ccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C64H70N12O6/c65-34-4-1-13-55(74-59(77)49-10-7-16-52-46(49)31-37-68-52)62(80)71-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)72-63(81)56(14-2-5-35-66)75-60(78)50-11-8-17-53-47(50)32-38-69-53)42-23-29-45(30-24-42)73-64(82)57(15-3-6-36-67)76-61(79)51-12-9-18-54-48(51)33-39-70-54/h7-12,16-33,37-39,55-58,68-70H,1-6,13-15,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79)/t55-,56-,57-/m1/s1
InChIKeyWLEFSUFQOZEYIG-WRLKWCGOSA-N
MW1103.34 g/mol
LogP8.91
Rot. Bonds27

About N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide (PubChem CID 87971569) has the molecular formula C64H70N12O6 and a molecular weight of 1103.34 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide
PubChem CID87971569
Molecular FormulaC64H70N12O6
Molecular Weight1103.34 g/mol
Exact Mass1102.55
IUPAC NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide
SMILESNCCCC[C@@H](NC(=O)c1cccc2[nH]ccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C64H70N12O6/c65-34-4-1-13-55(74-59(77)49-10-7-16-52-46(49)31-37-68-52)62(80)71-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)72-63(81)56(14-2-5-35-66)75-60(78)50-11-8-17-53-47(50)32-38-69-53)42-23-29-45(30-24-42)73-64(82)57(15-3-6-36-67)76-61(79)51-12-9-18-54-48(51)33-39-70-54/h7-12,16-33,37-39,55-58,68-70H,1-6,13-15,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79)/t55-,56-,57-/m1/s1
InChIKeyWLEFSUFQOZEYIG-WRLKWCGOSA-N
XLogP8.91
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.34
LogP ≤ 58.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide with MolForge

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Related Compounds

Gramicidin A
CID 16132269
Pralmorelin
CID 6918245
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Gramicidin
CID 16170150
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
Pmx-53
CID 6918468
Phenylglycine-01
CID 4695397
Cyclo-(L-Trp-L-Trp)
CID 7091706
GR 94800
CID 5487475
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-[(4-fluorophenyl)formamido]-3-phenylpropanamido]acetamido}-4-methylpentanamide
CID 16735569

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide?
The IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide (CID 87971569) is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide is NCCCC[C@@H](NC(=O)c1cccc2[nH]ccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cccc4[nH]ccc34)cc2)cc1.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide?
The InChIKey is WLEFSUFQOZEYIG-WRLKWCGOSA-N. The full InChI is InChI=1S/C64H70N12O6/c65-34-4-1-13-55(74-59(77)49-10-7-16-52-46(49)31-37-68-52)62(80)71-43-25-19-40(20-26-43)58(41-21-27-44(28-22-41)72-63(81)56(14-2-5-35-66)75-60(78)50-11-8-17-53-47(50)32-38-69-53)42-23-29-45(30-24-42)73-64(82)57(15-3-6-36-67)76-61(79)51-12-9-18-54-48(51)33-39-70-54/h7-12,16-33,37-39,55-58,68-70H,1-6,13-15,34-36,65-67H2,(H,71,80)(H,72,81)(H,73,82)(H,74,77)(H,75,78)(H,76,79)/t55-,56-,57-/m1/s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide?
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide has a molecular weight of 1103.34 g/mol, XLogP of 8.91, 27 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-4-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-4-carboxamide is sourced from PubChem (CID 87971569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).