[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate

C39H65N7O8 — CID 134403287

IUPAC[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O)C(O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C39H65N7O8/c1-25(2)32(45-30(47)14-10-9-11-22-46-31(48)23-28(35(46)51)39(6,7)8)34(50)44-29(13-12-20-41-36(40)52)33(49)43-27-17-15-26(16-18-27)24-54-37(53)42-21-19-38(3,4)5/h15-18,25,28-29,32,34,44,50H,9-14,19-24H2,1-8H3,(H,42,53)(H,43,49)(H,45,47)(H3,40,41,52)/t28?,29-,32?,34?/m0/s1
InChIKeyXNHRKDFAFMYLOK-NDLXHFMBSA-N
MW759.99 g/mol
LogP4.14
Rot. Bonds21

About [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate

[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate (PubChem CID 134403287) has the molecular formula C39H65N7O8 and a molecular weight of 759.99 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
PubChem CID134403287
Molecular FormulaC39H65N7O8
Molecular Weight759.99 g/mol
Exact Mass759.49
IUPAC Name[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O)C(O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C39H65N7O8/c1-25(2)32(45-30(47)14-10-9-11-22-46-31(48)23-28(35(46)51)39(6,7)8)34(50)44-29(13-12-20-41-36(40)52)33(49)43-27-17-15-26(16-18-27)24-54-37(53)42-21-19-38(3,4)5/h15-18,25,28-29,32,34,44,50H,9-14,19-24H2,1-8H3,(H,42,53)(H,43,49)(H,45,47)(H3,40,41,52)/t28?,29-,32?,34?/m0/s1
InChIKeyXNHRKDFAFMYLOK-NDLXHFMBSA-N
XLogP4.14
TPSA221.29 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 54.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
CID 174007750
CID 174007750
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
N-[(1S,2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-1-hydroxy-3-methylbutan-2-yl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
CID 156636468
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056526
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?
The IUPAC name of [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate (CID 134403287) is [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?
The canonical SMILES for [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O)C(O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCC(C)(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?
The InChIKey is XNHRKDFAFMYLOK-NDLXHFMBSA-N. The full InChI is InChI=1S/C39H65N7O8/c1-25(2)32(45-30(47)14-10-9-11-22-46-31(48)23-28(35(46)51)39(6,7)8)34(50)44-29(13-12-20-41-36(40)52)33(49)43-27-17-15-26(16-18-27)24-54-37(53)42-21-19-38(3,4)5/h15-18,25,28-29,32,34,44,50H,9-14,19-24H2,1-8H3,(H,42,53)(H,43,49)(H,45,47)(H3,40,41,52)/t28?,29-,32?,34?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate?
[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate has a molecular weight of 759.99 g/mol, XLogP of 4.14, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 134403287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).