(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide

C70H82N12O6 — CID 87970492

IUPAC(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide
SMILESCc1cccc2c(CC(=O)[C@@](N)(CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)cc3)c[nH]c12
InChIInChI=1S/C70H82N12O6/c1-43-13-10-16-55-49(40-77-62(43)55)37-58(83)68(74,31-4-7-34-71)65(86)80-52-25-19-46(20-26-52)61(47-21-27-53(28-22-47)81-66(87)69(75,32-5-8-35-72)59(84)38-50-41-78-63-44(2)14-11-17-56(50)63)48-23-29-54(30-24-48)82-67(88)70(76,33-6-9-36-73)60(85)39-51-42-79-64-45(3)15-12-18-57(51)64/h10-30,40-42,61,77-79H,4-9,31-39,71-76H2,1-3H3,(H,80,86)(H,81,87)(H,82,88)/t68-,69-,70-/m0/s1
InChIKeyIFVREPVDGUYBJR-BQGKCZGUSA-N
MW1187.50 g/mol
LogP8.97
Rot. Bonds30

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide (PubChem CID 87970492) has the molecular formula C70H82N12O6 and a molecular weight of 1187.50 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide
PubChem CID87970492
Molecular FormulaC70H82N12O6
Molecular Weight1187.50 g/mol
Exact Mass1186.65
IUPAC Name(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide
SMILESCc1cccc2c(CC(=O)[C@@](N)(CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)cc3)c[nH]c12
InChIInChI=1S/C70H82N12O6/c1-43-13-10-16-55-49(40-77-62(43)55)37-58(83)68(74,31-4-7-34-71)65(86)80-52-25-19-46(20-26-52)61(47-21-27-53(28-22-47)81-66(87)69(75,32-5-8-35-72)59(84)38-50-41-78-63-44(2)14-11-17-56(50)63)48-23-29-54(30-24-48)82-67(88)70(76,33-6-9-36-73)60(85)39-51-42-79-64-45(3)15-12-18-57(51)64/h10-30,40-42,61,77-79H,4-9,31-39,71-76H2,1-3H3,(H,80,86)(H,81,87)(H,82,88)/t68-,69-,70-/m0/s1
InChIKeyIFVREPVDGUYBJR-BQGKCZGUSA-N
XLogP8.97
TPSA342.00 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.50
LogP ≤ 58.97
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]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-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide (CID 87970492) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide is Cc1cccc2c(CC(=O)[C@@](N)(CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc5c[nH]c6c(C)cccc56)cc4)cc3)c[nH]c12.
What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide?
The InChIKey is IFVREPVDGUYBJR-BQGKCZGUSA-N. The full InChI is InChI=1S/C70H82N12O6/c1-43-13-10-16-55-49(40-77-62(43)55)37-58(83)68(74,31-4-7-34-71)65(86)80-52-25-19-46(20-26-52)61(47-21-27-53(28-22-47)81-66(87)69(75,32-5-8-35-72)59(84)38-50-41-78-63-44(2)14-11-17-56(50)63)48-23-29-54(30-24-48)82-67(88)70(76,33-6-9-36-73)60(85)39-51-42-79-64-45(3)15-12-18-57(51)64/h10-30,40-42,61,77-79H,4-9,31-39,71-76H2,1-3H3,(H,80,86)(H,81,87)(H,82,88)/t68-,69-,70-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide?
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide has a molecular weight of 1187.50 g/mol, XLogP of 8.97, 30 rotatable bonds, 12 hydrogen bond donors, and 12 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-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide is sourced from PubChem (CID 87970492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).