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

C63H83F2N13O9 — CID 138720160

IUPAC[4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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
SMILESCCCCCCC(=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/C63H83F2N13O9/c1-6-9-10-11-14-54(79)76-55(40(4)5)59(83)75-51(13-12-26-68-61(67)85)58(82)72-48-23-17-42(18-24-48)37-87-62(86)71-39-63(64,65)38-70-56(80)43-19-15-41(16-20-43)35-77-29-25-50-47(36-77)31-49(34-69-50)73-57(81)45-22-21-44-30-46(33-53(66)74-52(44)32-45)60(84)78(27-7-2)28-8-3/h15-24,30-32,34,40,51,55H,6-14,25-29,33,35-39H2,1-5H3,(H2,66,74)(H,70,80)(H,71,86)(H,72,82)(H,73,81)(H,75,83)(H,76,79)(H3,67,68,85)
InChIKeyNYCDVIASUNEVCF-UHFFFAOYSA-N
MW1204.43 g/mol
LogP7.59
Rot. Bonds31

About [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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-(heptanoylamino)-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 138720160) has the molecular formula C63H83F2N13O9 and a molecular weight of 1204.43 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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-(heptanoylamino)-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 CID138720160
Molecular FormulaC63H83F2N13O9
Molecular Weight1204.43 g/mol
Exact Mass1203.64
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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
SMILESCCCCCCC(=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/C63H83F2N13O9/c1-6-9-10-11-14-54(79)76-55(40(4)5)59(83)75-51(13-12-26-68-61(67)85)58(82)72-48-23-17-42(18-24-48)37-87-62(86)71-39-63(64,65)38-70-56(80)43-19-15-41(16-20-43)35-77-29-25-50-47(36-77)31-49(34-69-50)73-57(81)45-22-21-44-30-46(33-53(66)74-52(44)32-45)60(84)78(27-7-2)28-8-3/h15-24,30-32,34,40,51,55H,6-14,25-29,33,35-39H2,1-5H3,(H2,66,74)(H,70,80)(H,71,86)(H,72,82)(H,73,81)(H,75,83)(H,76,79)(H3,67,68,85)
InChIKeyNYCDVIASUNEVCF-UHFFFAOYSA-N
XLogP7.59
TPSA313.77 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001204.43
LogP ≤ 57.59
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-(heptanoylamino)-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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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-(heptanoylamino)-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 138720160) is [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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-(heptanoylamino)-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-(heptanoylamino)-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 CCCCCCC(=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-(heptanoylamino)-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 NYCDVIASUNEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H83F2N13O9/c1-6-9-10-11-14-54(79)76-55(40(4)5)59(83)75-51(13-12-26-68-61(67)85)58(82)72-48-23-17-42(18-24-48)37-87-62(86)71-39-63(64,65)38-70-56(80)43-19-15-41(16-20-43)35-77-29-25-50-47(36-77)31-49(34-69-50)73-57(81)45-22-21-44-30-46(33-53(66)74-52(44)32-45)60(84)78(27-7-2)28-8-3/h15-24,30-32,34,40,51,55H,6-14,25-29,33,35-39H2,1-5H3,(H2,66,74)(H,70,80)(H,71,86)(H,72,82)(H,73,81)(H,75,83)(H,76,79)(H3,67,68,85).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-(heptanoylamino)-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-(heptanoylamino)-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 1204.43 g/mol, XLogP of 7.59, 31 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-(heptanoylamino)-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 138720160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).