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

C59H83N15O13 — CID 11170794

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

(7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (PubChem CID 11170794) has the molecular formula C59H83N15O13 and a molecular weight of 1210.40 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

Molecular Properties

• Compound Name: (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
• PubChem CID: 11170794
• Molecular Formula: C59H83N15O13
• Molecular Weight: 1210.40 g/mol
• Exact Mass: 1209.63
• IUPAC Name: (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
• SMILES: CCCC[C@H](NC(=O)[C@H](CO)NC(=O)C(O)C(C)C)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](Cc2cccnc2)NC1=O
• InChI: InChI=1S/C59H83N15O13/c1-4-5-19-41(69-57(85)47(33-75)74-58(86)49(77)34(2)3)51(79)70-43-23-24-48(76)87-66-27-12-11-21-40(50(60)78)67-56(84)46(30-37-32-65-39-20-10-9-18-38(37)39)73-52(80)42(22-14-26-64-59(61)62)68-54(82)44(28-35-15-7-6-8-16-35)72-55(83)45(71-53(43)81)29-36-17-13-25-63-31-36/h6-10,13,15-18,20,25,31-32,34,40-47,49,65-66,75,77H,4-5,11-12,14,19,21-24,26-30,33H2,1-3H3,(H2,60,78)(H,67,84)(H,68,82)(H,69,85)(H,70,79)(H,71,81)(H,72,83)(H,73,80)(H,74,86)(H4,61,62,64)/t40-,41-,42-,43-,44+,45-,46-,47-,49?/m0/s1
• InChIKey: ZILSZIMIQHVXQC-LJMJRGGJSA-N
• XLogP: -1.78
• TPSA: 447.76 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.40
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	15
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 (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?

The IUPAC name of (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (CID 11170794) is (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

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

The canonical SMILES for (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is CCCC[C@H](NC(=O)[C@H](CO)NC(=O)C(O)C(C)C)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](Cc2cccnc2)NC1=O.

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

The InChIKey is ZILSZIMIQHVXQC-LJMJRGGJSA-N. The full InChI is InChI=1S/C59H83N15O13/c1-4-5-19-41(69-57(85)47(33-75)74-58(86)49(77)34(2)3)51(79)70-43-23-24-48(76)87-66-27-12-11-21-40(50(60)78)67-56(84)46(30-37-32-65-39-20-10-9-18-38(37)39)73-52(80)42(22-14-26-64-59(61)62)68-54(82)44(28-35-15-7-6-8-16-35)72-55(83)45(71-53(43)81)29-36-17-13-25-63-31-36/h6-10,13,15-18,20,25,31-32,34,40-47,49,65-66,75,77H,4-5,11-12,14,19,21-24,26-30,33H2,1-3H3,(H2,60,78)(H,67,84)(H,68,82)(H,69,85)(H,70,79)(H,71,81)(H,72,83)(H,73,80)(H,74,86)(H4,61,62,64)/t40-,41-,42-,43-,44+,45-,46-,47-,49?/m0/s1.

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

(7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide has a molecular weight of 1210.40 g/mol, XLogP of -1.78, 22 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is sourced from PubChem (CID 11170794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).