(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

C82H70N12O6 — CID 87971160

IUPAC(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESN[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C82H70N12O6/c83-80(40-55-46-89-70-22-10-4-16-64(55)70,73(95)37-52-43-86-67-19-7-1-13-61(52)67)77(98)92-58-31-25-49(26-32-58)76(50-27-33-59(34-28-50)93-78(99)81(84,41-56-47-90-71-23-11-5-17-65(56)71)74(96)38-53-44-87-68-20-8-2-14-62(53)68)51-29-35-60(36-30-51)94-79(100)82(85,42-57-48-91-72-24-12-6-18-66(57)72)75(97)39-54-45-88-69-21-9-3-15-63(54)69/h1-36,43-48,76,86-91H,37-42,83-85H2,(H,92,98)(H,93,99)(H,94,100)/t80-,81-,82-/m1/s1
InChIKeyFUFDDQFHIWZLRH-DCEHZFLCSA-N
MW1319.54 g/mol
LogP12.83
Rot. Bonds24

About (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide

(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (PubChem CID 87971160) has the molecular formula C82H70N12O6 and a molecular weight of 1319.54 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
PubChem CID87971160
Molecular FormulaC82H70N12O6
Molecular Weight1319.54 g/mol
Exact Mass1318.55
IUPAC Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide
SMILESN[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C82H70N12O6/c83-80(40-55-46-89-70-22-10-4-16-64(55)70,73(95)37-52-43-86-67-19-7-1-13-61(52)67)77(98)92-58-31-25-49(26-32-58)76(50-27-33-59(34-28-50)93-78(99)81(84,41-56-47-90-71-23-11-5-17-65(56)71)74(96)38-53-44-87-68-20-8-2-14-62(53)68)51-29-35-60(36-30-51)94-79(100)82(85,42-57-48-91-72-24-12-6-18-66(57)72)75(97)39-54-45-88-69-21-9-3-15-63(54)69/h1-36,43-48,76,86-91H,37-42,83-85H2,(H,92,98)(H,93,99)(H,94,100)/t80-,81-,82-/m1/s1
InChIKeyFUFDDQFHIWZLRH-DCEHZFLCSA-N
XLogP12.83
TPSA311.31 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.54
LogP ≤ 512.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The IUPAC name of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide (CID 87971160) is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is N[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
The InChIKey is FUFDDQFHIWZLRH-DCEHZFLCSA-N. The full InChI is InChI=1S/C82H70N12O6/c83-80(40-55-46-89-70-22-10-4-16-64(55)70,73(95)37-52-43-86-67-19-7-1-13-61(52)67)77(98)92-58-31-25-49(26-32-58)76(50-27-33-59(34-28-50)93-78(99)81(84,41-56-47-90-71-23-11-5-17-65(56)71)74(96)38-53-44-87-68-20-8-2-14-62(53)68)51-29-35-60(36-30-51)94-79(100)82(85,42-57-48-91-72-24-12-6-18-66(57)72)75(97)39-54-45-88-69-21-9-3-15-63(54)69/h1-36,43-48,76,86-91H,37-42,83-85H2,(H,92,98)(H,93,99)(H,94,100)/t80-,81-,82-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide?
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide has a molecular weight of 1319.54 g/mol, XLogP of 12.83, 24 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-4-(1H-indol-3-yl)-2-(1H-indol-3-ylmethyl)-3-oxobutanamide is sourced from PubChem (CID 87971160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).