9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

C91H95N11O12 — CID 162194556

About 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (PubChem CID 162194556) has the molecular formula C91H95N11O12 and a molecular weight of 1534.83 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
• PubChem CID: 162194556
• Molecular Formula: C91H95N11O12
• Molecular Weight: 1534.83 g/mol
• Exact Mass: 1533.72
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCC5c6ccccc6-c6ccccc65)cc3)CC4)cc2N=C(NC(=O)OC(C)(C)C)C1.O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C57H63N7O7.C34H32N4O5/c1-6-26-64(27-7-2)55(68)41-29-39-22-23-40(31-50(39)61-51(32-41)62-56(69)71-57(3,4)5)54(67)60-43-30-42-35-63(28-24-49(42)59-33-43)34-37-18-20-38(21-19-37)53(66)58-25-12-17-52(65)70-36-48-46-15-10-8-13-44(46)45-14-9-11-16-47(45)48;39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42/h8-11,13-16,18-23,29-31,33,48H,6-7,12,17,24-28,32,34-36H2,1-5H3,(H,58,66)(H,60,67)(H,61,62,69);1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40)
• InChIKey: ZQTPNBMMNHSXFZ-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 286.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.83
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (CID 162194556) is 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCC5c6ccccc6-c6ccccc65)cc3)CC4)cc2N=C(NC(=O)OC(C)(C)C)C1.O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

The InChIKey is ZQTPNBMMNHSXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N7O7.C34H32N4O5/c1-6-26-64(27-7-2)55(68)41-29-39-22-23-40(31-50(39)61-51(32-41)62-56(69)71-57(3,4)5)54(67)60-43-30-42-35-63(28-24-49(42)59-33-43)34-37-18-20-38(21-19-37)53(66)58-25-12-17-52(65)70-36-48-46-15-10-8-13-44(46)45-14-9-11-16-47(45)48;39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42/h8-11,13-16,18-23,29-31,33,48H,6-7,12,17,24-28,32,34-36H2,1-5H3,(H,58,66)(H,60,67)(H,61,62,69);1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40).

What are the key properties of 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?

9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate has a molecular weight of 1534.83 g/mol, XLogP of 15.16, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 162194556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).