(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

C53H72N14O9 — CID 11355198

About (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide

(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (PubChem CID 11355198) has the molecular formula C53H72N14O9 and a molecular weight of 1049.25 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• PubChem CID: 11355198
• Molecular Formula: C53H72N14O9
• Molecular Weight: 1049.25 g/mol
• Exact Mass: 1048.56
• IUPAC Name: (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=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](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC1=O
• InChI: InChI=1S/C53H72N14O9/c1-3-4-18-39(61-32(2)68)47(71)64-41-22-23-45(69)58-25-11-10-20-38(46(54)70)62-52(76)44(29-35-31-60-37-19-9-8-17-36(35)37)67-48(72)40(21-13-26-59-53(55)56)63-50(74)42(27-33-14-6-5-7-15-33)66-51(75)43(65-49(41)73)28-34-16-12-24-57-30-34/h5-9,12,14-17,19,24,30-31,38-44,60H,3-4,10-11,13,18,20-23,25-29H2,1-2H3,(H2,54,70)(H,58,69)(H,61,68)(H,62,76)(H,63,74)(H,64,71)(H,65,73)(H,66,75)(H,67,72)(H4,55,56,59)/t38-,39-,40-,41-,42+,43-,44-/m0/s1
• InChIKey: UCEMJQAWVPVPCB-RVZUTEJSSA-N
• XLogP: -0.19
• TPSA: 368.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.25
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide (CID 11355198) is (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=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](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

The InChIKey is UCEMJQAWVPVPCB-RVZUTEJSSA-N. The full InChI is InChI=1S/C53H72N14O9/c1-3-4-18-39(61-32(2)68)47(71)64-41-22-23-45(69)58-25-11-10-20-38(46(54)70)62-52(76)44(29-35-31-60-37-19-9-8-17-36(35)37)67-48(72)40(21-13-26-59-53(55)56)63-50(74)42(27-33-14-6-5-7-15-33)66-51(75)43(65-49(41)73)28-34-16-12-24-57-30-34/h5-9,12,14-17,19,24,30-31,38-44,60H,3-4,10-11,13,18,20-23,25-29H2,1-2H3,(H2,54,70)(H,58,69)(H,61,68)(H,62,76)(H,63,74)(H,64,71)(H,65,73)(H,66,75)(H,67,72)(H4,55,56,59)/t38-,39-,40-,41-,42+,43-,44-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide?

(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide has a molecular weight of 1049.25 g/mol, XLogP of -0.19, 17 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide is sourced from PubChem (CID 11355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).