[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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate

C60H70F2N14O11 — CID 146474412

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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(N)=O)=C6)cc4C3)cc2)cc1
InChIInChI=1S/C60H70F2N14O11/c1-35(2)52(74-49(77)8-4-3-5-23-76-50(78)19-20-51(76)79)57(84)73-46(7-6-22-66-58(65)85)56(83)70-43-17-11-37(12-18-43)32-87-59(86)69-34-60(61,62)33-68-54(81)38-13-9-36(10-14-38)30-75-24-21-45-42(31-75)26-44(29-67-45)71-55(82)40-16-15-39-25-41(53(64)80)28-48(63)72-47(39)27-40/h9-20,25-27,29,35,46,52H,3-8,21-24,28,30-34H2,1-2H3,(H2,63,72)(H2,64,80)(H,68,81)(H,69,86)(H,70,83)(H,71,82)(H,73,84)(H,74,77)(H3,65,66,85)/t46-,52-/m0/s1
InChIKeyGJCKMUFTFCJXCC-ZSXPQNSQSA-N
MW1201.30 g/mol
LogP3.94
Rot. Bonds28

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-carbamoyl-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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 146474412) has the molecular formula C60H70F2N14O11 and a molecular weight of 1201.30 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-carbamoyl-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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID146474412
Molecular FormulaC60H70F2N14O11
Molecular Weight1201.30 g/mol
Exact Mass1200.53
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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(N)=O)=C6)cc4C3)cc2)cc1
InChIInChI=1S/C60H70F2N14O11/c1-35(2)52(74-49(77)8-4-3-5-23-76-50(78)19-20-51(76)79)57(84)73-46(7-6-22-66-58(65)85)56(83)70-43-17-11-37(12-18-43)32-87-59(86)69-34-60(61,62)33-68-54(81)38-13-9-36(10-14-38)30-75-24-21-45-42(31-75)26-44(29-67-45)71-55(82)40-16-15-39-25-41(53(64)80)28-48(63)72-47(39)27-40/h9-20,25-27,29,35,46,52H,3-8,21-24,28,30-34H2,1-2H3,(H2,63,72)(H2,64,80)(H,68,81)(H,69,86)(H,70,83)(H,71,82)(H,73,84)(H,74,77)(H3,65,66,85)/t46-,52-/m0/s1
InChIKeyGJCKMUFTFCJXCC-ZSXPQNSQSA-N
XLogP3.94
TPSA373.93 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.30
LogP ≤ 53.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [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-carbamoyl-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-[[(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-carbamoyl-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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 146474412) 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-carbamoyl-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-carbamoyl-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-carbamoyl-3H-1-benzazepine-8-carbonyl)amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(F)(F)CNC(=O)c2ccc(CN3CCc4ncc(NC(=O)c5ccc6c(c5)N=C(N)CC(C(N)=O)=C6)cc4C3)cc2)cc1.
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-carbamoyl-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 GJCKMUFTFCJXCC-ZSXPQNSQSA-N. The full InChI is InChI=1S/C60H70F2N14O11/c1-35(2)52(74-49(77)8-4-3-5-23-76-50(78)19-20-51(76)79)57(84)73-46(7-6-22-66-58(65)85)56(83)70-43-17-11-37(12-18-43)32-87-59(86)69-34-60(61,62)33-68-54(81)38-13-9-36(10-14-38)30-75-24-21-45-42(31-75)26-44(29-67-45)71-55(82)40-16-15-39-25-41(53(64)80)28-48(63)72-47(39)27-40/h9-20,25-27,29,35,46,52H,3-8,21-24,28,30-34H2,1-2H3,(H2,63,72)(H2,64,80)(H,68,81)(H,69,86)(H,70,83)(H,71,82)(H,73,84)(H,74,77)(H3,65,66,85)/t46-,52-/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-carbamoyl-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-carbamoyl-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 1201.30 g/mol, XLogP of 3.94, 28 rotatable bonds, 10 hydrogen bond donors, and 15 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-carbamoyl-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 146474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).