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

C56H62N8O7 — CID 138492227

IUPACtert-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
SMILESCCCN(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
InChIInChI=1S/C56H62N8O7/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/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)
InChIKeyBUMGPEOZDIIBAP-UHFFFAOYSA-N
MW959.16 g/mol
LogP9.15
Rot. Bonds15

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

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 (PubChem CID 138492227) has the molecular formula C56H62N8O7 and a molecular weight of 959.16 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.

Molecular Properties

Compound Nametert-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
PubChem CID138492227
Molecular FormulaC56H62N8O7
Molecular Weight959.16 g/mol
Exact Mass958.47
IUPAC Nametert-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
SMILESCCCN(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
InChIInChI=1S/C56H62N8O7/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/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)
InChIKeyBUMGPEOZDIIBAP-UHFFFAOYSA-N
XLogP9.15
TPSA183.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 138492227) 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.
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?
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 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.
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?
The InChIKey is BUMGPEOZDIIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N8O7/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/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).
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?
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 has a molecular weight of 959.16 g/mol, XLogP of 9.15, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 138492227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).