(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide

C64H70N12O9 — CID 87971606

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide
SMILESNCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1)C(=O)c1cc2cc(O)ccc2[nH]1
InChIInChI=1S/C64H70N12O9/c65-28-4-1-25-62(68,56(80)52-34-40-31-46(77)19-22-49(40)74-52)59(83)71-43-13-7-37(8-14-43)55(38-9-15-44(16-10-38)72-60(84)63(69,26-2-5-29-66)57(81)53-35-41-32-47(78)20-23-50(41)75-53)39-11-17-45(18-12-39)73-61(85)64(70,27-3-6-30-67)58(82)54-36-42-33-48(79)21-24-51(42)76-54/h7-24,31-36,55,74-79H,1-6,25-30,65-70H2,(H,71,83)(H,72,84)(H,73,85)/t62-,63-,64-/m0/s1
InChIKeyHKZVZDHCACLWFF-KQBMDNCBSA-N
MW1151.34 g/mol
LogP7.37
Rot. Bonds27

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide (PubChem CID 87971606) has the molecular formula C64H70N12O9 and a molecular weight of 1151.34 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide
PubChem CID87971606
Molecular FormulaC64H70N12O9
Molecular Weight1151.34 g/mol
Exact Mass1150.54
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide
SMILESNCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1)C(=O)c1cc2cc(O)ccc2[nH]1
InChIInChI=1S/C64H70N12O9/c65-28-4-1-25-62(68,56(80)52-34-40-31-46(77)19-22-49(40)74-52)59(83)71-43-13-7-37(8-14-43)55(38-9-15-44(16-10-38)72-60(84)63(69,26-2-5-29-66)57(81)53-35-41-32-47(78)20-23-50(41)75-53)39-11-17-45(18-12-39)73-61(85)64(70,27-3-6-30-67)58(82)54-36-42-33-48(79)21-24-51(42)76-54/h7-24,31-36,55,74-79H,1-6,25-30,65-70H2,(H,71,83)(H,72,84)(H,73,85)/t62-,63-,64-/m0/s1
InChIKeyHKZVZDHCACLWFF-KQBMDNCBSA-N
XLogP7.37
TPSA402.69 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.34
LogP ≤ 57.37
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide (CID 87971606) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide is NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cc4cc(O)ccc4[nH]3)cc2)cc1)C(=O)c1cc2cc(O)ccc2[nH]1.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide?
The InChIKey is HKZVZDHCACLWFF-KQBMDNCBSA-N. The full InChI is InChI=1S/C64H70N12O9/c65-28-4-1-25-62(68,56(80)52-34-40-31-46(77)19-22-49(40)74-52)59(83)71-43-13-7-37(8-14-43)55(38-9-15-44(16-10-38)72-60(84)63(69,26-2-5-29-66)57(81)53-35-41-32-47(78)20-23-50(41)75-53)39-11-17-45(18-12-39)73-61(85)64(70,27-3-6-30-67)58(82)54-36-42-33-48(79)21-24-51(42)76-54/h7-24,31-36,55,74-79H,1-6,25-30,65-70H2,(H,71,83)(H,72,84)(H,73,85)/t62-,63-,64-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide has a molecular weight of 1151.34 g/mol, XLogP of 7.37, 27 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(5-hydroxy-1H-indole-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(5-hydroxy-1H-indole-2-carbonyl)hexanamide is sourced from PubChem (CID 87971606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).