(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide

C58H73N13O9 — CID 73356313

IUPAC(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide
SMILESCCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C58H73N13O9/c1-3-4-19-44(65-34(2)72)52(75)70-48-31-50(73)62-25-12-11-21-43(51(59)74)66-55(78)47(29-40-32-64-42-20-10-9-18-41(40)42)68-53(76)45(22-13-26-63-58(60)61)67-54(77)46(28-35-23-24-36-14-5-6-15-37(36)27-35)69-56(79)49-30-38-16-7-8-17-39(38)33-71(49)57(48)80/h5-10,14-18,20,23-24,27,32,43-49,64H,3-4,11-13,19,21-22,25-26,28-31,33H2,1-2H3,(H2,59,74)(H,62,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,79)(H,70,75)(H4,60,61,63)/t43-,44+,45+,46-,47-,48+,49-/m0/s1
InChIKeyUVUOMESIOOEXGA-MCIUMEGRSA-N
MW1096.30 g/mol
LogP1.41
Rot. Bonds15

About (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide

(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide (PubChem CID 73356313) has the molecular formula C58H73N13O9 and a molecular weight of 1096.30 g/mol. Its IUPAC name is (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide.

Molecular Properties

Compound Name(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide
PubChem CID73356313
Molecular FormulaC58H73N13O9
Molecular Weight1096.30 g/mol
Exact Mass1095.57
IUPAC Name(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide
SMILESCCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIInChI=1S/C58H73N13O9/c1-3-4-19-44(65-34(2)72)52(75)70-48-31-50(73)62-25-12-11-21-43(51(59)74)66-55(78)47(29-40-32-64-42-20-10-9-18-41(40)42)68-53(76)45(22-13-26-63-58(60)61)67-54(77)46(28-35-23-24-36-14-5-6-15-37(36)27-35)69-56(79)49-30-38-16-7-8-17-39(38)33-71(49)57(48)80/h5-10,14-18,20,23-24,27,32,43-49,64H,3-4,11-13,19,21-22,25-26,28-31,33H2,1-2H3,(H2,59,74)(H,62,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,79)(H,70,75)(H4,60,61,63)/t43-,44+,45+,46-,47-,48+,49-/m0/s1
InChIKeyUVUOMESIOOEXGA-MCIUMEGRSA-N
XLogP1.41
TPSA347.29 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.30
LogP ≤ 51.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide?
The IUPAC name of (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide (CID 73356313) is (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide.
What is the SMILES notation for (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide?
The canonical SMILES for (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide is CCCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O.
What is the InChIKey of (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide?
The InChIKey is UVUOMESIOOEXGA-MCIUMEGRSA-N. The full InChI is InChI=1S/C58H73N13O9/c1-3-4-19-44(65-34(2)72)52(75)70-48-31-50(73)62-25-12-11-21-43(51(59)74)66-55(78)47(29-40-32-64-42-20-10-9-18-41(40)42)68-53(76)45(22-13-26-63-58(60)61)67-54(77)46(28-35-23-24-36-14-5-6-15-37(36)27-35)69-56(79)49-30-38-16-7-8-17-39(38)33-71(49)57(48)80/h5-10,14-18,20,23-24,27,32,43-49,64H,3-4,11-13,19,21-22,25-26,28-31,33H2,1-2H3,(H2,59,74)(H,62,73)(H,65,72)(H,66,78)(H,67,77)(H,68,76)(H,69,79)(H,70,75)(H4,60,61,63)/t43-,44+,45+,46-,47-,48+,49-/m0/s1.
What are the key properties of (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide?
(3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide has a molecular weight of 1096.30 g/mol, XLogP of 1.41, 15 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S,14S,17R,20S,23S)-3-[[(2R)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazatricyclo[21.8.0.025,30]hentriaconta-25,27,29-triene-11-carboxamide is sourced from PubChem (CID 73356313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).