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

C64H71ClN12O6 — CID 87971699

IUPACN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C64H70N12O6.ClH/c65-34-10-7-19-52(74-62(80)55-37-43-13-1-4-16-49(43)71-55)59(77)68-46-28-22-40(23-29-46)58(41-24-30-47(31-25-41)69-60(78)53(20-8-11-35-66)75-63(81)56-38-44-14-2-5-17-50(44)72-56)42-26-32-48(33-27-42)70-61(79)54(21-9-12-36-67)76-64(82)57-39-45-15-3-6-18-51(45)73-57;/h1-6,13-18,22-33,37-39,52-54,58,71-73H,7-12,19-21,34-36,65-67H2,(H,68,77)(H,69,78)(H,70,79)(H,74,80)(H,75,81)(H,76,82);1H/t52-,53-,54-;/m1./s1
InChIKeyKUZXAZFRVABVEA-MRGKIGBQSA-N
MW1139.80 g/mol
LogP9.33
Rot. Bonds27

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

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride (PubChem CID 87971699) has the molecular formula C64H71ClN12O6 and a molecular weight of 1139.80 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
PubChem CID87971699
Molecular FormulaC64H71ClN12O6
Molecular Weight1139.80 g/mol
Exact Mass1138.53
IUPAC NameN-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C64H70N12O6.ClH/c65-34-10-7-19-52(74-62(80)55-37-43-13-1-4-16-49(43)71-55)59(77)68-46-28-22-40(23-29-46)58(41-24-30-47(31-25-41)69-60(78)53(20-8-11-35-66)75-63(81)56-38-44-14-2-5-17-50(44)72-56)42-26-32-48(33-27-42)70-61(79)54(21-9-12-36-67)76-64(82)57-39-45-15-3-6-18-51(45)73-57;/h1-6,13-18,22-33,37-39,52-54,58,71-73H,7-12,19-21,34-36,65-67H2,(H,68,77)(H,69,78)(H,70,79)(H,74,80)(H,75,81)(H,76,82);1H/t52-,53-,54-;/m1./s1
InChIKeyKUZXAZFRVABVEA-MRGKIGBQSA-N
XLogP9.33
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.80
LogP ≤ 59.33
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-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(5-hydroxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-5-hydroxy-1H-indole-2-carboxamide;hydrochloride
CID 87971603
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indole-2-carbonyl)hexanamide;hydrochloride
CID 87971701
2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
CID 171530236
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(tetrazol-1-yl)acetyl]amino]hexanamide
CID 87971191
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 87971088
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
CID 87971101
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]hexanamide;hydrochloride
CID 87971275
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 91451384
5-N-[(2S)-6-amino-1-[[(2S)-3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 16754226
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 5171439
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride (CID 87971699) is N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride is Cl.NCCCC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)c3cc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is KUZXAZFRVABVEA-MRGKIGBQSA-N. The full InChI is InChI=1S/C64H70N12O6.ClH/c65-34-10-7-19-52(74-62(80)55-37-43-13-1-4-16-49(43)71-55)59(77)68-46-28-22-40(23-29-46)58(41-24-30-47(31-25-41)69-60(78)53(20-8-11-35-66)75-63(81)56-38-44-14-2-5-17-50(44)72-56)42-26-32-48(33-27-42)70-61(79)54(21-9-12-36-67)76-64(82)57-39-45-15-3-6-18-51(45)73-57;/h1-6,13-18,22-33,37-39,52-54,58,71-73H,7-12,19-21,34-36,65-67H2,(H,68,77)(H,69,78)(H,70,79)(H,74,80)(H,75,81)(H,76,82);1H/t52-,53-,54-;/m1./s1.
What are the key properties of N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride?
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 1139.80 g/mol, XLogP of 9.33, 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-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 87971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).