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

C85H76N12O6 — CID 87971554

IUPAC(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)[C@](N)(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H76N12O6/c1-49-67(64-19-7-13-25-73(64)92-49)40-76(98)83(86,43-55-46-89-70-22-10-4-16-61(55)70)80(101)95-58-34-28-52(29-35-58)79(53-30-36-59(37-31-53)96-81(102)84(87,44-56-47-90-71-23-11-5-17-62(56)71)77(99)41-68-50(2)93-74-26-14-8-20-65(68)74)54-32-38-60(39-33-54)97-82(103)85(88,45-57-48-91-72-24-12-6-18-63(57)72)78(100)42-69-51(3)94-75-27-15-9-21-66(69)75/h4-39,46-48,79,89-94H,40-45,86-88H2,1-3H3,(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1
InChIKeyQZESMIDHRQYEDZ-VXZLADEQSA-N
MW1361.62 g/mol
LogP13.75
Rot. Bonds24

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

(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide (PubChem CID 87971554) has the molecular formula C85H76N12O6 and a molecular weight of 1361.62 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide
PubChem CID87971554
Molecular FormulaC85H76N12O6
Molecular Weight1361.62 g/mol
Exact Mass1360.60
IUPAC Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide
SMILESCc1[nH]c2ccccc2c1CC(=O)[C@](N)(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H76N12O6/c1-49-67(64-19-7-13-25-73(64)92-49)40-76(98)83(86,43-55-46-89-70-22-10-4-16-61(55)70)80(101)95-58-34-28-52(29-35-58)79(53-30-36-59(37-31-53)96-81(102)84(87,44-56-47-90-71-23-11-5-17-62(56)71)77(99)41-68-50(2)93-74-26-14-8-20-65(68)74)54-32-38-60(39-33-54)97-82(103)85(88,45-57-48-91-72-24-12-6-18-63(57)72)78(100)42-69-51(3)94-75-27-15-9-21-66(69)75/h4-39,46-48,79,89-94H,40-45,86-88H2,1-3H3,(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1
InChIKeyQZESMIDHRQYEDZ-VXZLADEQSA-N
XLogP13.75
TPSA311.31 Ų
H-Bond Donors12
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.62
LogP ≤ 513.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-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-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide?
The IUPAC name of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide (CID 87971554) is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide is Cc1[nH]c2ccccc2c1CC(=O)[C@](N)(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3c(C)[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide?
The InChIKey is QZESMIDHRQYEDZ-VXZLADEQSA-N. The full InChI is InChI=1S/C85H76N12O6/c1-49-67(64-19-7-13-25-73(64)92-49)40-76(98)83(86,43-55-46-89-70-22-10-4-16-61(55)70)80(101)95-58-34-28-52(29-35-58)79(53-30-36-59(37-31-53)96-81(102)84(87,44-56-47-90-71-23-11-5-17-62(56)71)77(99)41-68-50(2)93-74-26-14-8-20-65(68)74)54-32-38-60(39-33-54)97-82(103)85(88,45-57-48-91-72-24-12-6-18-63(57)72)78(100)42-69-51(3)94-75-27-15-9-21-66(69)75/h4-39,46-48,79,89-94H,40-45,86-88H2,1-3H3,(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide?
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide has a molecular weight of 1361.62 g/mol, XLogP of 13.75, 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-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-4-(2-methyl-1H-indol-3-yl)-3-oxobutanamide is sourced from PubChem (CID 87971554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).