(2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C75H82N8O25 — CID 139485327

About (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 139485327) has the molecular formula C75H82N8O25 and a molecular weight of 1495.51 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 139485327
• Molecular Formula: C75H82N8O25
• Molecular Weight: 1495.51 g/mol
• Exact Mass: 1494.54
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c([N+](=O)[O-])c5)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc4)[C@@H](O)[C@@H]3C2)cc1
• InChI: InChI=1S/C75H82N8O25/c1-38(2)61(76)67(88)77-39(3)66(87)78-46-18-11-40(12-19-46)36-105-74(95)81-51-32-59(57(101-6)30-49(51)68(89)79-34-44(28-54(79)70(81)91)42-14-20-47(99-4)21-15-42)103-25-9-8-10-26-104-60-33-52-50(31-58(60)102-7)69(90)80-35-45(43-16-22-48(100-5)23-17-43)29-55(80)71(92)82(52)75(96)106-37-41-13-24-56(53(27-41)83(97)98)107-73-64(86)62(84)63(85)65(108-73)72(93)94/h11-24,27,30-35,38-39,54-55,61-65,70-71,73,84-86,91-92H,8-10,25-26,28-29,36-37,76H2,1-7H3,(H,77,88)(H,78,87)(H,93,94)/t39-,54-,55-,61-,62-,63-,64+,65-,70-,71-,73+/m0/s1
• InChIKey: KYSWDDYXSUWTKV-GLPMRFOMSA-N
• XLogP: 6.42
• TPSA: 439.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.51
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 139485327) is (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5[C@H](O)N6C(=O)OCc5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c([N+](=O)[O-])c5)cc4N(C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc4)[C@@H](O)[C@@H]3C2)cc1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KYSWDDYXSUWTKV-GLPMRFOMSA-N. The full InChI is InChI=1S/C75H82N8O25/c1-38(2)61(76)67(88)77-39(3)66(87)78-46-18-11-40(12-19-46)36-105-74(95)81-51-32-59(57(101-6)30-49(51)68(89)79-34-44(28-54(79)70(81)91)42-14-20-47(99-4)21-15-42)103-25-9-8-10-26-104-60-33-52-50(31-58(60)102-7)69(90)80-35-45(43-16-22-48(100-5)23-17-43)29-55(80)71(92)82(52)75(96)106-37-41-13-24-56(53(27-41)83(97)98)107-73-64(86)62(84)63(85)65(108-73)72(93)94/h11-24,27,30-35,38-39,54-55,61-65,70-71,73,84-86,91-92H,8-10,25-26,28-29,36-37,76H2,1-7H3,(H,77,88)(H,78,87)(H,93,94)/t39-,54-,55-,61-,62-,63-,64+,65-,70-,71-,73+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1495.51 g/mol, XLogP of 6.42, 27 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6S,6aS)-3-[5-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 139485327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).