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

C50H76N10O18 — CID 153109302

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

methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 153109302) has the molecular formula C50H76N10O18 and a molecular weight of 1105.21 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• PubChem CID: 153109302
• Molecular Formula: C50H76N10O18
• Molecular Weight: 1105.21 g/mol
• Exact Mass: 1104.53
• IUPAC Name: methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
• SMILES: COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCCCCNC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1=O
• InChI: InChI=1S/C50H76N10O18/c1-59(24-39-56-31-9-5-6-10-32(31)57-39)49(76)27-11-13-30-28(19-27)23-60(50(77)34(55-30)20-42(69)78-2)18-8-4-3-7-17-52-48(75)33(14-16-41(68)54-22-36(64)44(71)46(73)38(66)26-62)58-47(74)29(51)12-15-40(67)53-21-35(63)43(70)45(72)37(65)25-61/h5-6,9-11,13,19,29,33-38,43-46,55,61-66,70-73H,3-4,7-8,12,14-18,20-26,51H2,1-2H3,(H,52,75)(H,53,67)(H,54,68)(H,56,57)(H,58,74)/t29-,33-,34-,35+,36-,37-,38+,43-,44+,45-,46+/m0/s1
• InChIKey: VSPPNSZSLDLQCU-XCVWZBLYSA-N
• XLogP: -5.33
• TPSA: 452.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.21
LogP ≤ 5	-5.33
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)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 153109302) is methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

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

The canonical SMILES for methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)cc2CN(CCCCCCNC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C1=O.

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

The InChIKey is VSPPNSZSLDLQCU-XCVWZBLYSA-N. The full InChI is InChI=1S/C50H76N10O18/c1-59(24-39-56-31-9-5-6-10-32(31)57-39)49(76)27-11-13-30-28(19-27)23-60(50(77)34(55-30)20-42(69)78-2)18-8-4-3-7-17-52-48(75)33(14-16-41(68)54-22-36(64)44(71)46(73)38(66)26-62)58-47(74)29(51)12-15-40(67)53-21-35(63)43(70)45(72)37(65)25-61/h5-6,9-11,13,19,29,33-38,43-46,55,61-66,70-73H,3-4,7-8,12,14-18,20-26,51H2,1-2H3,(H,52,75)(H,53,67)(H,54,68)(H,56,57)(H,58,74)/t29-,33-,34-,35+,36-,37-,38+,43-,44+,45-,46+/m0/s1.

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

methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 1105.21 g/mol, XLogP of -5.33, 33 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-4-[6-[[(2S)-2-[[(2S)-2-amino-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]-7-[1H-benzimidazol-2-ylmethyl(methyl)carbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 153109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).