5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane

C40H72N6O10 — CID 170595541

IUPAC5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane
SMILESCC(C)CCCc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN(C)C(=O)/C=C\C=O)ccc1CO.CC(C)CCO.CCC.CO
InChIInChI=1S/C31H48N6O8.C5H12O.C3H8.CH4O/c1-22(2)7-4-8-23-19-25(12-11-24(23)21-39)35-30(43)26(9-5-14-33-31(32)44)36-28(41)20-34-27(40)13-17-45-18-15-37(3)29(42)10-6-16-38;1-5(2)3-4-6;1-3-2;1-2/h6,10-12,16,19,22,26,39H,4-5,7-9,13-15,17-18,20-21H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H3,32,33,44);5-6H,3-4H2,1-2H3;3H2,1-2H3;2H,1H3/b10-6-;;;
InChIKeyMRZHTBKROWLNPE-LSSTYPKMSA-N
MW797.05 g/mol
LogP2.82
Rot. Bonds24

About 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane

5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane (PubChem CID 170595541) has the molecular formula C40H72N6O10 and a molecular weight of 797.05 g/mol. Its IUPAC name is 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane.

Molecular Properties

Compound Name5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane
PubChem CID170595541
Molecular FormulaC40H72N6O10
Molecular Weight797.05 g/mol
Exact Mass796.53
IUPAC Name5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane
SMILESCC(C)CCCc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN(C)C(=O)/C=C\C=O)ccc1CO.CC(C)CCO.CCC.CO
InChIInChI=1S/C31H48N6O8.C5H12O.C3H8.CH4O/c1-22(2)7-4-8-23-19-25(12-11-24(23)21-39)35-30(43)26(9-5-14-33-31(32)44)36-28(41)20-34-27(40)13-17-45-18-15-37(3)29(42)10-6-16-38;1-5(2)3-4-6;1-3-2;1-2/h6,10-12,16,19,22,26,39H,4-5,7-9,13-15,17-18,20-21H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H3,32,33,44);5-6H,3-4H2,1-2H3;3H2,1-2H3;2H,1H3/b10-6-;;;
InChIKeyMRZHTBKROWLNPE-LSSTYPKMSA-N
XLogP2.82
TPSA249.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.05
LogP ≤ 52.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 170595522
CID 170595522
CID 170595722
CID 170595722
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
CID 167525362
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
[4-[[5-(carbamoylamino)-2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 144791094
(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
CID 138457788
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)-3-(prop-2-ynoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175196938
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-(deuteriomethyl)phenyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 170688467
(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
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299503

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane?
The IUPAC name of 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane (CID 170595541) is 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane.
What is the SMILES notation for 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane?
The canonical SMILES for 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane is CC(C)CCCc1cc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN(C)C(=O)/C=C\C=O)ccc1CO.CC(C)CCO.CCC.CO.
What is the InChIKey of 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane?
The InChIKey is MRZHTBKROWLNPE-LSSTYPKMSA-N. The full InChI is InChI=1S/C31H48N6O8.C5H12O.C3H8.CH4O/c1-22(2)7-4-8-23-19-25(12-11-24(23)21-39)35-30(43)26(9-5-14-33-31(32)44)36-28(41)20-34-27(40)13-17-45-18-15-37(3)29(42)10-6-16-38;1-5(2)3-4-6;1-3-2;1-2/h6,10-12,16,19,22,26,39H,4-5,7-9,13-15,17-18,20-21H2,1-3H3,(H,34,40)(H,35,43)(H,36,41)(H3,32,33,44);5-6H,3-4H2,1-2H3;3H2,1-2H3;2H,1H3/b10-6-;;;.
What are the key properties of 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane?
5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane has a molecular weight of 797.05 g/mol, XLogP of 2.82, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-N-[4-(hydroxymethyl)-3-(4-methylpentyl)phenyl]-2-[[2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]acetyl]amino]pentanamide;methanol;3-methylbutan-1-ol;propane is sourced from PubChem (CID 170595541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).