N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide

C21H38ClN5O5 — CID 142572271

IUPACN-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCNC(=O)CCl)C(C)C
InChIInChI=1S/C21H38ClN5O5/c1-13(2)18(27-16(28)9-5-6-10-24-17(29)12-22)20(31)26-15(19(30)14(3)4)8-7-11-25-21(23)32/h13-15,18H,5-12H2,1-4H3,(H,24,29)(H,26,31)(H,27,28)(H3,23,25,32)/t15-,18?/m0/s1
InChIKeyJOUPGPNWPMVGTR-BUSXIPJBSA-N
MW476.02 g/mol
LogP0.81
Rot. Bonds16

About N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide

N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide (PubChem CID 142572271) has the molecular formula C21H38ClN5O5 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
PubChem CID142572271
Molecular FormulaC21H38ClN5O5
Molecular Weight476.02 g/mol
Exact Mass475.26
IUPAC NameN-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
SMILESCC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCNC(=O)CCl)C(C)C
InChIInChI=1S/C21H38ClN5O5/c1-13(2)18(27-16(28)9-5-6-10-24-17(29)12-22)20(31)26-15(19(30)14(3)4)8-7-11-25-21(23)32/h13-15,18H,5-12H2,1-4H3,(H,24,29)(H,26,31)(H,27,28)(H3,23,25,32)/t15-,18?/m0/s1
InChIKeyJOUPGPNWPMVGTR-BUSXIPJBSA-N
XLogP0.81
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
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)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide?
The IUPAC name of N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide (CID 142572271) is N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide.
What is the SMILES notation for N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide?
The canonical SMILES for N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide is CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCNC(=O)CCl)C(C)C.
What is the InChIKey of N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide?
The InChIKey is JOUPGPNWPMVGTR-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H38ClN5O5/c1-13(2)18(27-16(28)9-5-6-10-24-17(29)12-22)20(31)26-15(19(30)14(3)4)8-7-11-25-21(23)32/h13-15,18H,5-12H2,1-4H3,(H,24,29)(H,26,31)(H,27,28)(H3,23,25,32)/t15-,18?/m0/s1.
What are the key properties of N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide?
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide has a molecular weight of 476.02 g/mol, XLogP of 0.81, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide is sourced from PubChem (CID 142572271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).