N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide

C20H36N4O6S2 — CID 135188439

IUPACN-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide
SMILESC=CS(=O)(=O)CCCCCC(=O)NC(C(=O)N[C@H](CCCNC(N)=O)C(=O)CS)C(C)C
InChIInChI=1S/C20H36N4O6S2/c1-4-32(29,30)12-7-5-6-10-17(26)24-18(14(2)3)19(27)23-15(16(25)13-31)9-8-11-22-20(21)28/h4,14-15,18,31H,1,5-13H2,2-3H3,(H,23,27)(H,24,26)(H3,21,22,28)/t15-,18?/m1/s1
InChIKeyXTPINRCYWXXBED-NNJIEVJOSA-N
MW492.66 g/mol
LogP0.68
Rot. Bonds17

About N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide

N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide (PubChem CID 135188439) has the molecular formula C20H36N4O6S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide.

Molecular Properties

Compound NameN-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide
PubChem CID135188439
Molecular FormulaC20H36N4O6S2
Molecular Weight492.66 g/mol
Exact Mass492.21
IUPAC NameN-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide
SMILESC=CS(=O)(=O)CCCCCC(=O)NC(C(=O)N[C@H](CCCNC(N)=O)C(=O)CS)C(C)C
InChIInChI=1S/C20H36N4O6S2/c1-4-32(29,30)12-7-5-6-10-17(26)24-18(14(2)3)19(27)23-15(16(25)13-31)9-8-11-22-20(21)28/h4,14-15,18,31H,1,5-13H2,2-3H3,(H,23,27)(H,24,26)(H3,21,22,28)/t15-,18?/m1/s1
InChIKeyXTPINRCYWXXBED-NNJIEVJOSA-N
XLogP0.68
TPSA164.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
6-[2-(bromomethyl)prop-2-enoylamino]-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130267244
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 153350043
(2S)-2-[3-(2-aminoethoxy)propanoylamino]-N-[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methylbutanamide
CID 174192697
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide?
The IUPAC name of N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide (CID 135188439) is N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide.
What is the SMILES notation for N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide?
The canonical SMILES for N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide is C=CS(=O)(=O)CCCCCC(=O)NC(C(=O)N[C@H](CCCNC(N)=O)C(=O)CS)C(C)C.
What is the InChIKey of N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide?
The InChIKey is XTPINRCYWXXBED-NNJIEVJOSA-N. The full InChI is InChI=1S/C20H36N4O6S2/c1-4-32(29,30)12-7-5-6-10-17(26)24-18(14(2)3)19(27)23-15(16(25)13-31)9-8-11-22-20(21)28/h4,14-15,18,31H,1,5-13H2,2-3H3,(H,23,27)(H,24,26)(H3,21,22,28)/t15-,18?/m1/s1.
What are the key properties of N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide?
N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide has a molecular weight of 492.66 g/mol, XLogP of 0.68, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-6-(carbamoylamino)-2-oxo-1-sulfanylhexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-ethenylsulfonylhexanamide is sourced from PubChem (CID 135188439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).