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

C66H84F2N14O11 — CID 135278044

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C66H84F2N14O11/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/h13-24,31-33,35,41,52,58,63,90H,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)/t52-,58-,63?/m0/s1
InChIKeyWGZQYDZLLABFBM-LNWBPEGTSA-N
MW1287.48 g/mol
LogP5.90
Rot. Bonds33

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 135278044) has the molecular formula C66H84F2N14O11 and a molecular weight of 1287.48 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID135278044
Molecular FormulaC66H84F2N14O11
Molecular Weight1287.48 g/mol
Exact Mass1286.64
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1
InChIInChI=1S/C66H84F2N14O11/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/h13-24,31-33,35,41,52,58,63,90H,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)/t52-,58-,63?/m0/s1
InChIKeyWGZQYDZLLABFBM-LNWBPEGTSA-N
XLogP5.90
TPSA354.31 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.48
LogP ≤ 55.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 135278044) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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 WGZQYDZLLABFBM-LNWBPEGTSA-N. The full InChI is InChI=1S/C66H84F2N14O11/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/h13-24,31-33,35,41,52,58,63,90H,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)/t52-,58-,63?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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 1287.48 g/mol, XLogP of 5.90, 33 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-[(dipropylamino)-hydroxymethyl]-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 135278044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).