(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

C51H75N13O10 — CID 11170647

About (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (PubChem CID 11170647) has the molecular formula C51H75N13O10 and a molecular weight of 1030.24 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

Molecular Properties

• Compound Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
• PubChem CID: 11170647
• Molecular Formula: C51H75N13O10
• Molecular Weight: 1030.24 g/mol
• Exact Mass: 1029.58
• IUPAC Name: (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[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](C(C)CC)NC1=O
• InChI: InChI=1S/C51H75N13O10/c1-5-7-19-37(58-31(4)65)45(68)61-39-23-24-42(66)74-57-26-14-13-21-36(44(52)67)59-49(72)41(28-33-29-56-35-20-12-11-18-34(33)35)62-46(69)38(22-15-25-55-51(53)54)60-48(71)40(27-32-16-9-8-10-17-32)63-50(73)43(30(3)6-2)64-47(39)70/h8-12,16-18,20,29-30,36-41,43,56-57H,5-7,13-15,19,21-28H2,1-4H3,(H2,52,67)(H,58,65)(H,59,72)(H,60,71)(H,61,68)(H,62,69)(H,63,73)(H,64,70)(H4,53,54,55)/t30?,36-,37-,38-,39-,40+,41-,43-/m0/s1
• InChIKey: YPNMTFSAAWDONZ-BBGUHKGBSA-N
• XLogP: 0.15
• TPSA: 365.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.24
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?

The IUPAC name of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (CID 11170647) is (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

What is the SMILES notation for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?

The canonical SMILES for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[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](C(C)CC)NC1=O.

What is the InChIKey of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?

The InChIKey is YPNMTFSAAWDONZ-BBGUHKGBSA-N. The full InChI is InChI=1S/C51H75N13O10/c1-5-7-19-37(58-31(4)65)45(68)61-39-23-24-42(66)74-57-26-14-13-21-36(44(52)67)59-49(72)41(28-33-29-56-35-20-12-11-18-34(33)35)62-46(69)38(22-15-25-55-51(53)54)60-48(71)40(27-32-16-9-8-10-17-32)63-50(73)43(30(3)6-2)64-47(39)70/h8-12,16-18,20,29-30,36-41,43,56-57H,5-7,13-15,19,21-28H2,1-4H3,(H2,52,67)(H,58,65)(H,59,72)(H,60,71)(H,61,68)(H,62,69)(H,63,73)(H,64,70)(H4,53,54,55)/t30?,36-,37-,38-,39-,40+,41-,43-/m0/s1.

What are the key properties of (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?

(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide has a molecular weight of 1030.24 g/mol, XLogP of 0.15, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is sourced from PubChem (CID 11170647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).