(3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

C63H87N15O11 — CID 172652964

About (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide

(3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (PubChem CID 172652964) has the molecular formula C63H87N15O11 and a molecular weight of 1230.48 g/mol. Its IUPAC name is (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

Molecular Properties

• Compound Name: (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• PubChem CID: 172652964
• Molecular Formula: C63H87N15O11
• Molecular Weight: 1230.48 g/mol
• Exact Mass: 1229.67
• IUPAC Name: (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C63H87N15O11/c1-5-6-19-44(70-37(4)79)55(82)75-49-34-52(80)67-27-12-11-21-45(57(84)76-53(36(2)3)62(89)77-29-14-23-50(77)54(64)81)71-59(86)48(33-41-35-69-43-20-10-9-18-42(41)43)73-56(83)46(22-13-28-68-63(65)66)72-58(85)47(74-60(87)51-24-15-30-78(51)61(49)88)32-38-25-26-39-16-7-8-17-40(39)31-38/h7-10,16-18,20,25-26,31,35-36,44-51,53,69H,5-6,11-15,19,21-24,27-30,32-34H2,1-4H3,(H2,64,81)(H,67,80)(H,70,79)(H,71,86)(H,72,85)(H,73,83)(H,74,87)(H,75,82)(H,76,84)(H4,65,66,68)/t44-,45-,46?,47+,48-,49-,50+,51-,53+/m0/s1
• InChIKey: MBDALAXLRYJVAO-FLKNBUJLSA-N
• XLogP: 0.58
• TPSA: 396.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.48
LogP ≤ 5	0.58
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 (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The IUPAC name of (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide (CID 172652964) is (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide.

What is the SMILES notation for (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The canonical SMILES for (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

The InChIKey is MBDALAXLRYJVAO-FLKNBUJLSA-N. The full InChI is InChI=1S/C63H87N15O11/c1-5-6-19-44(70-37(4)79)55(82)75-49-34-52(80)67-27-12-11-21-45(57(84)76-53(36(2)3)62(89)77-29-14-23-50(77)54(64)81)71-59(86)48(33-41-35-69-43-20-10-9-18-42(41)43)73-56(83)46(22-13-28-68-63(65)66)72-58(85)47(74-60(87)51-24-15-30-78(51)61(49)88)32-38-25-26-39-16-7-8-17-40(39)31-38/h7-10,16-18,20,25-26,31,35-36,44-51,53,69H,5-6,11-15,19,21-24,27-30,32-34H2,1-4H3,(H2,64,81)(H,67,80)(H,70,79)(H,71,86)(H,72,85)(H,73,83)(H,74,87)(H,75,82)(H,76,84)(H4,65,66,68)/t44-,45-,46?,47+,48-,49-,50+,51-,53+/m0/s1.

What are the key properties of (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide?

(3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide has a molecular weight of 1230.48 g/mol, XLogP of 0.58, 19 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-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-hexazabicyclo[21.3.0]hexacosane-11-carboxamide is sourced from PubChem (CID 172652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).