[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate

C33H48N6O8S — CID 170216135

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)CS)cc1
InChIInChI=1S/C33H48N6O8S/c1-21(2)28(38-25(40)10-6-5-7-18-39-26(41)15-16-27(39)42)30(44)37-24(9-8-17-35-32(34)46)29(43)36-23-13-11-22(12-14-23)19-47-31(45)33(3,4)20-48/h11-16,21,24,28,48H,5-10,17-20H2,1-4H3,(H,36,43)(H,37,44)(H,38,40)(H3,34,35,46)/t24-,28-/m0/s1
InChIKeySMWKZGKWIAGTHA-CUBQBAPOSA-N
MW688.85 g/mol
LogP2.18
Rot. Bonds20

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate (PubChem CID 170216135) has the molecular formula C33H48N6O8S and a molecular weight of 688.85 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 2,2-dimethyl-3-sulfanylpropanoate.

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 2,2-dimethyl-3-sulfanylpropanoate
PubChem CID170216135
Molecular FormulaC33H48N6O8S
Molecular Weight688.85 g/mol
Exact Mass688.33
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)CS)cc1
InChIInChI=1S/C33H48N6O8S/c1-21(2)28(38-25(40)10-6-5-7-18-39-26(41)15-16-27(39)42)30(44)37-24(9-8-17-35-32(34)46)29(43)36-23-13-11-22(12-14-23)19-47-31(45)33(3,4)20-48/h11-16,21,24,28,48H,5-10,17-20H2,1-4H3,(H,36,43)(H,37,44)(H,38,40)(H3,34,35,46)/t24-,28-/m0/s1
InChIKeySMWKZGKWIAGTHA-CUBQBAPOSA-N
XLogP2.18
TPSA206.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[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
[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-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
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
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146555536
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 129177868

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 2,2-dimethyl-3-sulfanylpropanoate?
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 2,2-dimethyl-3-sulfanylpropanoate (CID 170216135) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate.
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 2,2-dimethyl-3-sulfanylpropanoate?
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 2,2-dimethyl-3-sulfanylpropanoate 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)C(C)(C)CS)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 2,2-dimethyl-3-sulfanylpropanoate?
The InChIKey is SMWKZGKWIAGTHA-CUBQBAPOSA-N. The full InChI is InChI=1S/C33H48N6O8S/c1-21(2)28(38-25(40)10-6-5-7-18-39-26(41)15-16-27(39)42)30(44)37-24(9-8-17-35-32(34)46)29(43)36-23-13-11-22(12-14-23)19-47-31(45)33(3,4)20-48/h11-16,21,24,28,48H,5-10,17-20H2,1-4H3,(H,36,43)(H,37,44)(H,38,40)(H3,34,35,46)/t24-,28-/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 2,2-dimethyl-3-sulfanylpropanoate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate has a molecular weight of 688.85 g/mol, XLogP of 2.18, 20 rotatable bonds, 6 hydrogen bond donors, and 9 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 2,2-dimethyl-3-sulfanylpropanoate is sourced from PubChem (CID 170216135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).