15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid

C69H106N14O15 — CID 11434839

About 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid

15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid (PubChem CID 11434839) has the molecular formula C69H106N14O15 and a molecular weight of 1371.69 g/mol. Its IUPAC name is 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid.

Molecular Properties

• Compound Name: 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid
• PubChem CID: 11434839
• Molecular Formula: C69H106N14O15
• Molecular Weight: 1371.69 g/mol
• Exact Mass: 1370.80
• IUPAC Name: 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid
• SMILES: CCCC[C@H](NCC(=O)OCCOCCNC(=O)CCCCCCCCCCCCCC(=O)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]2[C@@H](O)CCN2C1=O
• InChI: InChI=1S/C69H106N14O15/c1-2-3-26-51(77-45-60(89)98-41-40-97-39-37-74-57(85)30-16-11-9-7-5-4-6-8-10-12-17-31-59(87)88)63(91)80-53-32-33-58(86)73-35-21-20-28-50(62(70)90)78-66(94)55(43-47-44-76-49-27-19-18-25-48(47)49)81-64(92)52(29-22-36-75-69(71)72)79-65(93)54(42-46-23-14-13-15-24-46)82-67(95)61-56(84)34-38-83(61)68(53)96/h13-15,18-19,23-25,27,44,50-56,61,76-77,84H,2-12,16-17,20-22,26,28-43,45H2,1H3,(H2,70,90)(H,73,86)(H,74,85)(H,78,94)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,87,88)(H4,71,72,75)/t50-,51-,52-,53-,54+,55-,56-,61-/m0/s1
• InChIKey: QMSIDSUWADQBKQ-JESNXYPWSA-N
• XLogP: 1.94
• TPSA: 452.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.69
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid?

The IUPAC name of 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid (CID 11434839) is 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid.

What is the SMILES notation for 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid?

The canonical SMILES for 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid is CCCC[C@H](NCC(=O)OCCOCCNC(=O)CCCCCCCCCCCCCC(=O)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]2[C@@H](O)CCN2C1=O.

What is the InChIKey of 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid?

The InChIKey is QMSIDSUWADQBKQ-JESNXYPWSA-N. The full InChI is InChI=1S/C69H106N14O15/c1-2-3-26-51(77-45-60(89)98-41-40-97-39-37-74-57(85)30-16-11-9-7-5-4-6-8-10-12-17-31-59(87)88)63(91)80-53-32-33-58(86)73-35-21-20-28-50(62(70)90)78-66(94)55(43-47-44-76-49-27-19-18-25-48(47)49)81-64(92)52(29-22-36-75-69(71)72)79-65(93)54(42-46-23-14-13-15-24-46)82-67(95)61-56(84)34-38-83(61)68(53)96/h13-15,18-19,23-25,27,44,50-56,61,76-77,84H,2-12,16-17,20-22,26,28-43,45H2,1H3,(H2,70,90)(H,73,86)(H,74,85)(H,78,94)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,87,88)(H4,71,72,75)/t50-,51-,52-,53-,54+,55-,56-,61-/m0/s1.

What are the key properties of 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid?

15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid has a molecular weight of 1371.69 g/mol, XLogP of 1.94, 37 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid is sourced from PubChem (CID 11434839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).