tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate

C89H95N13O10 — CID 158326108

About tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate (PubChem CID 158326108) has the molecular formula C89H95N13O10 and a molecular weight of 1506.82 g/mol. Its IUPAC name is tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate
• PubChem CID: 158326108
• Molecular Formula: C89H95N13O10
• Molecular Weight: 1506.82 g/mol
• Exact Mass: 1505.73
• IUPAC Name: tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCNC(=O)OCC5c6ccccc6-c6ccccc65)cc3)CC4)cc2N=C(NC(=O)OC(C)(C)C)C1.Nc1cnc2c(c1)CN(Cc1ccc(C(=O)NCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2
• InChI: InChI=1S/C56H62N8O7.C33H33N5O3/c1-6-25-64(26-7-2)53(67)40-28-38-20-21-39(30-49(38)61-50(31-40)62-55(69)71-56(3,4)5)52(66)60-42-29-41-34-63(27-22-48(41)59-32-42)33-36-16-18-37(19-17-36)51(65)57-23-24-58-54(68)70-35-47-45-14-10-8-12-43(45)44-13-9-11-15-46(44)47;34-25-17-24-20-38(16-13-31(24)37-18-25)19-22-9-11-23(12-10-22)32(39)35-14-15-36-33(40)41-21-30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30/h8-21,28-30,32,47H,6-7,22-27,31,33-35H2,1-5H3,(H,57,65)(H,58,68)(H,60,66)(H,61,62,69);1-12,17-18,30H,13-16,19-21,34H2,(H,35,39)(H,36,40)
• InChIKey: GPKSJBFCMWHRSD-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 293.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.82
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate (CID 158326108) is tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCNC(=O)OCC5c6ccccc6-c6ccccc65)cc3)CC4)cc2N=C(NC(=O)OC(C)(C)C)C1.Nc1cnc2c(c1)CN(Cc1ccc(C(=O)NCCNC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2.

What is the InChIKey of tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate?

The InChIKey is GPKSJBFCMWHRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N8O7.C33H33N5O3/c1-6-25-64(26-7-2)53(67)40-28-38-20-21-39(30-49(38)61-50(31-40)62-55(69)71-56(3,4)5)52(66)60-42-29-41-34-63(27-22-48(41)59-32-42)33-36-16-18-37(19-17-36)51(65)57-23-24-58-54(68)70-35-47-45-14-10-8-12-43(45)44-13-9-11-15-46(44)47;34-25-17-24-20-38(16-13-31(24)37-18-25)19-22-9-11-23(12-10-22)32(39)35-14-15-36-33(40)41-21-30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30/h8-21,28-30,32,47H,6-7,22-27,31,33-35H2,1-5H3,(H,57,65)(H,58,68)(H,60,66)(H,61,62,69);1-12,17-18,30H,13-16,19-21,34H2,(H,35,39)(H,36,40).

What are the key properties of tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate?

tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 1506.82 g/mol, XLogP of 13.64, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 158326108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).