[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate

C66H82F2N14O11 — CID 138492256

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C(=O)NC3=CC4=C(CCN(C4)CC5=CC=C(C=C5)C(=O)NCC(CNC(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN7C(=O)C=CC7=O)(F)F)N=C3)N=C(C1)N
InChIInChI=1S/C66H82F2N14O11/c1-5-27-81(28-6-2)63(90)47-31-45-19-20-46(33-53(45)77-54(69)34-47)60(87)76-50-32-48-37-80(30-25-51(48)72-35-50)36-42-13-17-44(18-14-42)59(86)73-39-66(67,68)40-74-65(92)93-38-43-15-21-49(22-16-43)75-61(88)52(11-10-26-71-64(70)91)78-62(89)58(41(3)4)79-55(83)12-8-7-9-29-82-56(84)23-24-57(82)85/h13-24,31-33,35,41,52,58H,5-12,25-30,34,36-40H2,1-4H3,(H2,69,77)(H,73,86)(H,74,92)(H,75,88)(H,76,87)(H,78,89)(H,79,83)(H3,70,71,91)
InChIKeyLNAPKKFEMCUXHE-UHFFFAOYSA-N
MW1285.40 g/mol
LogP3.50
Rot. Bonds33

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 138492256) has the molecular formula C66H82F2N14O11 and a molecular weight of 1285.40 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID138492256
Molecular FormulaC66H82F2N14O11
Molecular Weight1285.40 g/mol
Exact Mass1284.63
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C(=O)NC3=CC4=C(CCN(C4)CC5=CC=C(C=C5)C(=O)NCC(CNC(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN7C(=O)C=CC7=O)(F)F)N=C3)N=C(C1)N
InChIInChI=1S/C66H82F2N14O11/c1-5-27-81(28-6-2)63(90)47-31-45-19-20-46(33-53(45)77-54(69)34-47)60(87)76-50-32-48-37-80(30-25-51(48)72-35-50)36-42-13-17-44(18-14-42)59(86)73-39-66(67,68)40-74-65(92)93-38-43-15-21-49(22-16-43)75-61(88)52(11-10-26-71-64(70)91)78-62(89)58(41(3)4)79-55(83)12-8-7-9-29-82-56(84)23-24-57(82)85/h13-24,31-33,35,41,52,58H,5-12,25-30,34,36-40H2,1-4H3,(H2,69,77)(H,73,86)(H,74,92)(H,75,88)(H,76,87)(H,78,89)(H,79,83)(H3,70,71,91)
InChIKeyLNAPKKFEMCUXHE-UHFFFAOYSA-N
XLogP3.50
TPSA351.00 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms93
Complexity2660

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.40
LogP ≤ 53.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 138492256) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)C(=O)NC3=CC4=C(CCN(C4)CC5=CC=C(C=C5)C(=O)NCC(CNC(=O)OCC6=CC=C(C=C6)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN7C(=O)C=CC7=O)(F)F)N=C3)N=C(C1)N.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is LNAPKKFEMCUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82F2N14O11/c1-5-27-81(28-6-2)63(90)47-31-45-19-20-46(33-53(45)77-54(69)34-47)60(87)76-50-32-48-37-80(30-25-51(48)72-35-50)36-42-13-17-44(18-14-42)59(86)73-39-66(67,68)40-74-65(92)93-38-43-15-21-49(22-16-43)75-61(88)52(11-10-26-71-64(70)91)78-62(89)58(41(3)4)79-55(83)12-8-7-9-29-82-56(84)23-24-57(82)85/h13-24,31-33,35,41,52,58H,5-12,25-30,34,36-40H2,1-4H3,(H2,69,77)(H,73,86)(H,74,92)(H,75,88)(H,76,87)(H,78,89)(H,79,83)(H3,70,71,91).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 1285.40 g/mol, XLogP of 3.50, 33 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 138492256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).