(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

C65H93N19O16 — CID 25082797

About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (PubChem CID 25082797) has the molecular formula C65H93N19O16 and a molecular weight of 1396.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 25082797
• Molecular Formula: C65H93N19O16
• Molecular Weight: 1396.58 g/mol
• Exact Mass: 1395.70
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
• SMILES: CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(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]2CC(O)CN2C1=O
• InChI: InChI=1S/C65H93N19O16/c1-4-5-17-44(78-63(98)54(35(2)85)83-61(96)50(29-39-32-70-34-73-39)81-58(93)46(75-36(3)86)21-23-52(66)88)56(91)79-47-22-24-53(89)100-74-26-12-11-19-43(55(67)90)76-60(95)49(28-38-31-72-42-18-10-9-16-41(38)42)80-57(92)45(20-13-25-71-65(68)69)77-59(94)48(27-37-14-7-6-8-15-37)82-62(97)51-30-40(87)33-84(51)64(47)99/h6-10,14-16,18,31-32,34-35,40,43-51,54,72,74,85,87H,4-5,11-13,17,19-30,33H2,1-3H3,(H2,66,88)(H2,67,90)(H,70,73)(H,75,86)(H,76,95)(H,77,94)(H,78,98)(H,79,91)(H,80,92)(H,81,93)(H,82,97)(H,83,96)(H4,68,69,71)/t35?,40?,43-,44-,45-,46-,47-,48+,49-,50-,51-,54-/m0/s1
• InChIKey: GBTKWQIJNRTZMU-CMUSBOMZSA-N
• XLogP: -4.35
• TPSA: 556.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.58
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide (CID 25082797) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(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]2CC(O)CN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is GBTKWQIJNRTZMU-CMUSBOMZSA-N. The full InChI is InChI=1S/C65H93N19O16/c1-4-5-17-44(78-63(98)54(35(2)85)83-61(96)50(29-39-32-70-34-73-39)81-58(93)46(75-36(3)86)21-23-52(66)88)56(91)79-47-22-24-53(89)100-74-26-12-11-19-43(55(67)90)76-60(95)49(28-38-31-72-42-18-10-9-16-41(38)42)80-57(92)45(20-13-25-71-65(68)69)77-59(94)48(27-37-14-7-6-8-15-37)82-62(97)51-30-40(87)33-84(51)64(47)99/h6-10,14-16,18,31-32,34-35,40,43-51,54,72,74,85,87H,4-5,11-13,17,19-30,33H2,1-3H3,(H2,66,88)(H2,67,90)(H,70,73)(H,75,86)(H,76,95)(H,77,94)(H,78,98)(H,79,91)(H,80,92)(H,81,93)(H,82,97)(H,83,96)(H4,68,69,71)/t35?,40?,43-,44-,45-,46-,47-,48+,49-,50-,51-,54-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 1396.58 g/mol, XLogP of -4.35, 27 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 25082797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).