(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

C64H61N9O9 — CID 87971520

IUPAC(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C64H61N9O9/c74-52-25-28-71(55(77)31-40-34-65-49-10-4-1-7-46(40)49)59(52)62(80)68-43-19-13-37(14-20-43)58(38-15-21-44(22-16-38)69-63(81)60-53(75)26-29-72(60)56(78)32-41-35-66-50-11-5-2-8-47(41)50)39-17-23-45(24-18-39)70-64(82)61-54(76)27-30-73(61)57(79)33-42-36-67-51-12-6-3-9-48(42)51/h1-24,34-36,52-54,58-61,65-67,74-76H,25-33H2,(H,68,80)(H,69,81)(H,70,82)/t52?,53?,54?,58?,59-,60-,61-/m1/s1
InChIKeyMKPZCHRSTMTREN-XTRRCOBXSA-N
MW1100.25 g/mol
LogP6.74
Rot. Bonds15

About (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 87971520) has the molecular formula C64H61N9O9 and a molecular weight of 1100.25 g/mol. Its IUPAC name is (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID87971520
Molecular FormulaC64H61N9O9
Molecular Weight1100.25 g/mol
Exact Mass1099.46
IUPAC Name(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C64H61N9O9/c74-52-25-28-71(55(77)31-40-34-65-49-10-4-1-7-46(40)49)59(52)62(80)68-43-19-13-37(14-20-43)58(38-15-21-44(22-16-38)69-63(81)60-53(75)26-29-72(60)56(78)32-41-35-66-50-11-5-2-8-47(41)50)39-17-23-45(24-18-39)70-64(82)61-54(76)27-30-73(61)57(79)33-42-36-67-51-12-6-3-9-48(42)51/h1-24,34-36,52-54,58-61,65-67,74-76H,25-33H2,(H,68,80)(H,69,81)(H,70,82)/t52?,53?,54?,58?,59-,60-,61-/m1/s1
InChIKeyMKPZCHRSTMTREN-XTRRCOBXSA-N
XLogP6.74
TPSA256.29 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.25
LogP ≤ 56.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 87971520) is (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3c[nH]c4ccccc34)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is MKPZCHRSTMTREN-XTRRCOBXSA-N. The full InChI is InChI=1S/C64H61N9O9/c74-52-25-28-71(55(77)31-40-34-65-49-10-4-1-7-46(40)49)59(52)62(80)68-43-19-13-37(14-20-43)58(38-15-21-44(22-16-38)69-63(81)60-53(75)26-29-72(60)56(78)32-41-35-66-50-11-5-2-8-47(41)50)39-17-23-45(24-18-39)70-64(82)61-54(76)27-30-73(61)57(79)33-42-36-67-51-12-6-3-9-48(42)51/h1-24,34-36,52-54,58-61,65-67,74-76H,25-33H2,(H,68,80)(H,69,81)(H,70,82)/t52?,53?,54?,58?,59-,60-,61-/m1/s1.
What are the key properties of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide?
(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 1100.25 g/mol, XLogP of 6.74, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87971520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).