[4-[[5-(carbamoylamino)-2-[[2-(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

C62H81F2N13O9 — CID 146555524

IUPAC[4-[[5-(carbamoylamino)-2-[[2-(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
SMILESCCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C
InChIInChI=1S/C62H81F2N13O9/c1-6-9-10-13-53(78)75-54(39(4)5)58(82)74-50(12-11-25-67-60(66)84)57(81)71-47-22-16-41(17-23-47)36-86-61(85)70-38-62(63,64)37-69-55(79)42-18-14-40(15-19-42)34-76-28-24-49-46(35-76)30-48(33-68-49)72-56(80)44-21-20-43-29-45(32-52(65)73-51(43)31-44)59(83)77(26-7-2)27-8-3/h14-23,29-31,33,39,50,54H,6-13,24-28,32,34-38H2,1-5H3,(H2,65,73)(H,69,79)(H,70,85)(H,71,81)(H,72,80)(H,74,82)(H,75,78)(H3,66,67,84)
InChIKeyPZQJJORLPYXLOI-UHFFFAOYSA-N
MW1190.41 g/mol
LogP7.20
Rot. Bonds30

About [4-[[5-(carbamoylamino)-2-[[2-(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-(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 146555524) has the molecular formula C62H81F2N13O9 and a molecular weight of 1190.41 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-(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-(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 CID146555524
Molecular FormulaC62H81F2N13O9
Molecular Weight1190.41 g/mol
Exact Mass1189.62
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-(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
SMILESCCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C
InChIInChI=1S/C62H81F2N13O9/c1-6-9-10-13-53(78)75-54(39(4)5)58(82)74-50(12-11-25-67-60(66)84)57(81)71-47-22-16-41(17-23-47)36-86-61(85)70-38-62(63,64)37-69-55(79)42-18-14-40(15-19-42)34-76-28-24-49-46(35-76)30-48(33-68-49)72-56(80)44-21-20-43-29-45(32-52(65)73-51(43)31-44)59(83)77(26-7-2)27-8-3/h14-23,29-31,33,39,50,54H,6-13,24-28,32,34-38H2,1-5H3,(H2,65,73)(H,69,79)(H,70,85)(H,71,81)(H,72,80)(H,74,82)(H,75,78)(H3,66,67,84)
InChIKeyPZQJJORLPYXLOI-UHFFFAOYSA-N
XLogP7.20
TPSA313.77 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.41
LogP ≤ 57.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-[[2-(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-(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-(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 146555524) is [4-[[5-(carbamoylamino)-2-[[2-(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-(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-(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 CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(=O)N(CCC)CCC)=C6)cc4C3)cc2)cc1)C(C)C.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-(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 PZQJJORLPYXLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H81F2N13O9/c1-6-9-10-13-53(78)75-54(39(4)5)58(82)74-50(12-11-25-67-60(66)84)57(81)71-47-22-16-41(17-23-47)36-86-61(85)70-38-62(63,64)37-69-55(79)42-18-14-40(15-19-42)34-76-28-24-49-46(35-76)30-48(33-68-49)72-56(80)44-21-20-43-29-45(32-52(65)73-51(43)31-44)59(83)77(26-7-2)27-8-3/h14-23,29-31,33,39,50,54H,6-13,24-28,32,34-38H2,1-5H3,(H2,65,73)(H,69,79)(H,70,85)(H,71,81)(H,72,80)(H,74,82)(H,75,78)(H3,66,67,84).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-(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-(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 1190.41 g/mol, XLogP of 7.20, 30 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-(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 146555524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).