6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide

C19H33Br2N5O5 — CID 139458300

IUPAC6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCNC(=O)C(CBr)CBr
InChIInChI=1S/C19H33Br2N5O5/c1-13(27)15(6-5-9-24-19(22)31)26-17(29)12-25-16(28)7-3-2-4-8-23-18(30)14(10-20)11-21/h14-15H,2-12H2,1H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31)/t15-/m0/s1
InChIKeyGNMSCRWKCWBLTC-HNNXBMFYSA-N
MW571.31 g/mol
LogP0.71
Rot. Bonds17

About 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide

6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 139458300) has the molecular formula C19H33Br2N5O5 and a molecular weight of 571.31 g/mol. Its IUPAC name is 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
PubChem CID139458300
Molecular FormulaC19H33Br2N5O5
Molecular Weight571.31 g/mol
Exact Mass569.08
IUPAC Name6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
SMILESCC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCNC(=O)C(CBr)CBr
InChIInChI=1S/C19H33Br2N5O5/c1-13(27)15(6-5-9-24-19(22)31)26-17(29)12-25-16(28)7-3-2-4-8-23-18(30)14(10-20)11-21/h14-15H,2-12H2,1H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31)/t15-/m0/s1
InChIKeyGNMSCRWKCWBLTC-HNNXBMFYSA-N
XLogP0.71
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.31
LogP ≤ 50.71
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

N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
[7-[[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 130295738
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetamide
CID 154936809
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124
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
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide (CID 139458300) is 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide is CC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCNC(=O)C(CBr)CBr.
What is the InChIKey of 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide?
The InChIKey is GNMSCRWKCWBLTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H33Br2N5O5/c1-13(27)15(6-5-9-24-19(22)31)26-17(29)12-25-16(28)7-3-2-4-8-23-18(30)14(10-20)11-21/h14-15H,2-12H2,1H3,(H,23,30)(H,25,28)(H,26,29)(H3,22,24,31)/t15-/m0/s1.
What are the key properties of 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide?
6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 571.31 g/mol, XLogP of 0.71, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 139458300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).