[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate

C28H37BrN6O6 — CID 145163828

IUPAC[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c2cccnc12
InChIInChI=1S/C28H37BrN6O6/c1-18-11-12-21(25-20(18)8-6-13-31-25)35-26(38)22(9-7-14-32-28(30)40)34-24(37)17-33-23(36)10-4-3-5-15-41-27(39)19(2)16-29/h6,8,11-13,22H,2-5,7,9-10,14-17H2,1H3,(H,33,36)(H,34,37)(H,35,38)(H3,30,32,40)
InChIKeyPNTJWQYBWMMZCX-UHFFFAOYSA-N
MW633.54 g/mol
LogP2.59
Rot. Bonds17

About [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate

[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 145163828) has the molecular formula C28H37BrN6O6 and a molecular weight of 633.54 g/mol. Its IUPAC name is [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Name[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
PubChem CID145163828
Molecular FormulaC28H37BrN6O6
Molecular Weight633.54 g/mol
Exact Mass632.20
IUPAC Name[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c2cccnc12
InChIInChI=1S/C28H37BrN6O6/c1-18-11-12-21(25-20(18)8-6-13-31-25)35-26(38)22(9-7-14-32-28(30)40)34-24(37)17-33-23(36)10-4-3-5-15-41-27(39)19(2)16-29/h6,8,11-13,22H,2-5,7,9-10,14-17H2,1H3,(H,33,36)(H,34,37)(H,35,38)(H3,30,32,40)
InChIKeyPNTJWQYBWMMZCX-UHFFFAOYSA-N
XLogP2.59
TPSA181.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.54
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate with MolForge

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Related Compounds

[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
CID 145163692
[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid
CID 167296200
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
CID 145163663
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid
CID 145163666
N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
CID 138527336
6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487
[7-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptan-2-yl] 2-(bromomethyl)prop-2-enoate
CID 130266858
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-6-(2-ethylbutanoylamino)hexanamide
CID 139457883
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
(2S)-5-(carbamoylamino)-2-[[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]acetyl]amino]pentanoic acid
CID 139458514

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The IUPAC name of [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate (CID 145163828) is [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c2cccnc12.
What is the InChIKey of [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The InChIKey is PNTJWQYBWMMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O6/c1-18-11-12-21(25-20(18)8-6-13-31-25)35-26(38)22(9-7-14-32-28(30)40)34-24(37)17-33-23(36)10-4-3-5-15-41-27(39)19(2)16-29/h6,8,11-13,22H,2-5,7,9-10,14-17H2,1H3,(H,33,36)(H,34,37)(H,35,38)(H3,30,32,40).
What are the key properties of [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 633.54 g/mol, XLogP of 2.59, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 145163828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).