[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate

C42H69N5O11 — CID 158203203

IUPAC[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
SMILESCC(C)[C@@H](NC(=O)CCOCCC(=O)C(C)(C)C)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C42H69N5O11/c1-29(2)37(47-36(51)18-23-56-22-17-35(50)42(6,7)8)33(48)27-31(11-9-19-44-39(43)53)38(52)46-32-15-13-30(14-16-32)28-58-40(54)45-20-24-57-26-25-55-21-10-12-34(49)41(3,4)5/h13-16,29,31,37H,9-12,17-28H2,1-8H3,(H,45,54)(H,46,52)(H,47,51)(H3,43,44,53)/t31-,37+/m0/s1
InChIKeyGBENEVFKTUWJMM-DWEWYUIOSA-N
MW820.04 g/mol
LogP4.86
Rot. Bonds29

About [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate

[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate (PubChem CID 158203203) has the molecular formula C42H69N5O11 and a molecular weight of 820.04 g/mol. Its IUPAC name is [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
PubChem CID158203203
Molecular FormulaC42H69N5O11
Molecular Weight820.04 g/mol
Exact Mass819.50
IUPAC Name[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
SMILESCC(C)[C@@H](NC(=O)CCOCCC(=O)C(C)(C)C)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C42H69N5O11/c1-29(2)37(47-36(51)18-23-56-22-17-35(50)42(6,7)8)33(48)27-31(11-9-19-44-39(43)53)38(52)46-32-15-13-30(14-16-32)28-58-40(54)45-20-24-57-26-25-55-21-10-12-34(49)41(3,4)5/h13-16,29,31,37H,9-12,17-28H2,1-8H3,(H,45,54)(H,46,52)(H,47,51)(H3,43,44,53)/t31-,37+/m0/s1
InChIKeyGBENEVFKTUWJMM-DWEWYUIOSA-N
XLogP4.86
TPSA230.55 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.04
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 159959661
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
[4-[[2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164947160
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
[4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164976921
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate (CID 158203203) is [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate is CC(C)[C@@H](NC(=O)CCOCCC(=O)C(C)(C)C)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOCCOCCCC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is GBENEVFKTUWJMM-DWEWYUIOSA-N. The full InChI is InChI=1S/C42H69N5O11/c1-29(2)37(47-36(51)18-23-56-22-17-35(50)42(6,7)8)33(48)27-31(11-9-19-44-39(43)53)38(52)46-32-15-13-30(14-16-32)28-58-40(54)45-20-24-57-26-25-55-21-10-12-34(49)41(3,4)5/h13-16,29,31,37H,9-12,17-28H2,1-8H3,(H,45,54)(H,46,52)(H,47,51)(H3,43,44,53)/t31-,37+/m0/s1.
What are the key properties of [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate?
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 820.04 g/mol, XLogP of 4.86, 29 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 158203203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).