(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide

C67H73Cl3N12O6 — CID 90814512

IUPAC(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C67H73Cl3N12O6/c68-46-16-25-55-52(34-46)43(37-74-55)31-61(83)80-58(7-1-4-28-71)65(86)77-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)78-66(87)59(8-2-5-29-72)81-62(84)32-44-38-75-56-26-17-47(69)35-53(44)56)42-14-23-51(24-15-42)79-67(88)60(9-3-6-30-73)82-63(85)33-45-39-76-57-27-18-48(70)36-54(45)57/h10-27,34-39,58-60,64,74-76H,1-9,28-33,71-73H2,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m0/s1
InChIKeyUHHDXDPYWJDVHE-RATTXREYSA-N
MW1248.76 g/mol
LogP10.66
Rot. Bonds30

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide (PubChem CID 90814512) has the molecular formula C67H73Cl3N12O6 and a molecular weight of 1248.76 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide
PubChem CID90814512
Molecular FormulaC67H73Cl3N12O6
Molecular Weight1248.76 g/mol
Exact Mass1246.48
IUPAC Name(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)cc1
InChIInChI=1S/C67H73Cl3N12O6/c68-46-16-25-55-52(34-46)43(37-74-55)31-61(83)80-58(7-1-4-28-71)65(86)77-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)78-66(87)59(8-2-5-29-72)81-62(84)32-44-38-75-56-26-17-47(69)35-53(44)56)42-14-23-51(24-15-42)79-67(88)60(9-3-6-30-73)82-63(85)33-45-39-76-57-27-18-48(70)36-54(45)57/h10-27,34-39,58-60,64,74-76H,1-9,28-33,71-73H2,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m0/s1
InChIKeyUHHDXDPYWJDVHE-RATTXREYSA-N
XLogP10.66
TPSA300.03 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.76
LogP ≤ 510.66
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 (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide (CID 90814512) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide is NCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Cl)cc34)cc2)cc1.
What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide?
The InChIKey is UHHDXDPYWJDVHE-RATTXREYSA-N. The full InChI is InChI=1S/C67H73Cl3N12O6/c68-46-16-25-55-52(34-46)43(37-74-55)31-61(83)80-58(7-1-4-28-71)65(86)77-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)78-66(87)59(8-2-5-29-72)81-62(84)32-44-38-75-56-26-17-47(69)35-53(44)56)42-14-23-51(24-15-42)79-67(88)60(9-3-6-30-73)82-63(85)33-45-39-76-57-27-18-48(70)36-54(45)57/h10-27,34-39,58-60,64,74-76H,1-9,28-33,71-73H2,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85)/t58-,59-,60-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide?
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide has a molecular weight of 1248.76 g/mol, XLogP of 10.66, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]hexanamide is sourced from PubChem (CID 90814512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).