methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

C51H78N10O18 — CID 162102691

About methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 162102691) has the molecular formula C51H78N10O18 and a molecular weight of 1119.24 g/mol. Its IUPAC name is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 162102691
• Molecular Formula: C51H78N10O18
• Molecular Weight: 1119.24 g/mol
• Exact Mass: 1118.55
• IUPAC Name: methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: CN[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O
• InChI: InChI=1S/C51H78N10O18/c1-52-33(14-16-41(68)54-22-36(64)44(71)46(73)38(66)26-62)49(76)59-34(15-17-42(69)55-23-37(65)45(72)47(74)39(67)27-63)48(75)53-18-8-4-5-9-19-61-24-29-20-28(12-13-30(29)56-35(51(61)78)21-43(70)79-3)50(77)60(2)25-40-57-31-10-6-7-11-32(31)58-40/h6-7,10-13,20,33-39,44-47,52,56,62-67,71-74H,4-5,8-9,14-19,21-27H2,1-3H3,(H,53,75)(H,54,68)(H,55,69)(H,57,58)(H,59,76)/t33-,34-,35-,36+,37-,38-,39+,44-,45+,46-,47+/m0/s1
• InChIKey: ZFCDJXMPMJPNEN-GEZRKBGBSA-N
• XLogP: -5.07
• TPSA: 438.36 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.24
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 162102691) is methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CN[C@@H](CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCCCN1Cc2cc(C(=O)N(C)Cc3nc4ccccc4[nH]3)ccc2N[C@@H](CC(=O)OC)C1=O.

What is the InChIKey of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is ZFCDJXMPMJPNEN-GEZRKBGBSA-N. The full InChI is InChI=1S/C51H78N10O18/c1-52-33(14-16-41(68)54-22-36(64)44(71)46(73)38(66)26-62)49(76)59-34(15-17-42(69)55-23-37(65)45(72)47(74)39(67)27-63)48(75)53-18-8-4-5-9-19-61-24-29-20-28(12-13-30(29)56-35(51(61)78)21-43(70)79-3)50(77)60(2)25-40-57-31-10-6-7-11-32(31)58-40/h6-7,10-13,20,33-39,44-47,52,56,62-67,71-74H,4-5,8-9,14-19,21-27H2,1-3H3,(H,53,75)(H,54,68)(H,55,69)(H,57,58)(H,59,76)/t33-,34-,35-,36+,37-,38-,39+,44-,45+,46-,47+/m0/s1.

What are the key properties of methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 1119.24 g/mol, XLogP of -5.07, 34 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-4-[6-[[(2S)-2-[[(2S)-2-(methylamino)-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 162102691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).