(2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C63H90N18O12 — CID 73347030

About (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73347030) has the molecular formula C63H90N18O12 and a molecular weight of 1291.53 g/mol. Its IUPAC name is (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 73347030
• Molecular Formula: C63H90N18O12
• Molecular Weight: 1291.53 g/mol
• Exact Mass: 1290.70
• IUPAC Name: (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)N(CC(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C63H90N18O12/c1-5-6-19-43(72-37(4)82)55(86)74-45-24-25-51(83)81(34-52(84)80-28-15-23-50(80)61(92)79-53(36(2)3)54(65)85)62(93)46(21-12-13-26-64)75-59(90)48(30-39-32-70-42-20-11-10-18-41(39)42)77-56(87)44(22-14-27-69-63(66)67)73-58(89)47(29-38-16-8-7-9-17-38)76-60(91)49(78-57(45)88)31-40-33-68-35-71-40/h7-11,16-18,20,32-33,35-36,43-50,53,70H,5-6,12-15,19,21-31,34,64H2,1-4H3,(H2,65,85)(H,68,71)(H,72,82)(H,73,89)(H,74,86)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,92)(H4,66,67,69)/t43-,44-,45-,46-,47+,48-,49-,50-,53-/m0/s1
• InChIKey: KTKDFCKKSXAPRY-KZTMAIBYSA-N
• XLogP: -1.53
• TPSA: 468.47 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.53
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 73347030) is (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)N(CC(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)C(C)C)C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KTKDFCKKSXAPRY-KZTMAIBYSA-N. The full InChI is InChI=1S/C63H90N18O12/c1-5-6-19-43(72-37(4)82)55(86)74-45-24-25-51(83)81(34-52(84)80-28-15-23-50(80)61(92)79-53(36(2)3)54(65)85)62(93)46(21-12-13-26-64)75-59(90)48(30-39-32-70-42-20-11-10-18-41(39)42)77-56(87)44(22-14-27-69-63(66)67)73-58(89)47(29-38-16-8-7-9-17-38)76-60(91)49(78-57(45)88)31-40-33-68-35-71-40/h7-11,16-18,20,32-33,35-36,43-50,53,70H,5-6,12-15,19,21-31,34,64H2,1-4H3,(H2,65,85)(H,68,71)(H,72,82)(H,73,89)(H,74,86)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,92)(H4,66,67,69)/t43-,44-,45-,46-,47+,48-,49-,50-,53-/m0/s1.

What are the key properties of (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1291.53 g/mol, XLogP of -1.53, 26 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(3S,6S,9S,12R,15S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-3-(4-aminobutyl)-12-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,21-heptaoxo-1,4,7,10,13,16-hexazacyclohenicos-1-yl]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73347030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).