butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea

C30H57N9O6 — CID 171541560

IUPACbutan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
SMILESCC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NCC(=O)Nc1ccc(CO)cc1.CCCCN.CCCNC(N)=O
InChIInChI=1S/C22H36N6O5.C4H10N2O.C4H11N/c1-14(2)20(28-19(31)12-25-21(32)17(24)5-3-4-10-23)22(33)26-11-18(30)27-16-8-6-15(13-29)7-9-16;1-2-3-6-4(5)7;1-2-3-4-5/h6-9,14,17,20,29H,3-5,10-13,23-24H2,1-2H3,(H,25,32)(H,26,33)(H,27,30)(H,28,31);2-3H2,1H3,(H3,5,6,7);2-5H2,1H3
InChIKeyMKGDEURZACUSIG-UHFFFAOYSA-N
MW639.84 g/mol
LogP-0.24
Rot. Bonds18

About butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea

butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea (PubChem CID 171541560) has the molecular formula C30H57N9O6 and a molecular weight of 639.84 g/mol. Its IUPAC name is butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea.

Molecular Properties

Compound Namebutan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
PubChem CID171541560
Molecular FormulaC30H57N9O6
Molecular Weight639.84 g/mol
Exact Mass639.44
IUPAC Namebutan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea
SMILESCC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NCC(=O)Nc1ccc(CO)cc1.CCCCN.CCCNC(N)=O
InChIInChI=1S/C22H36N6O5.C4H10N2O.C4H11N/c1-14(2)20(28-19(31)12-25-21(32)17(24)5-3-4-10-23)22(33)26-11-18(30)27-16-8-6-15(13-29)7-9-16;1-2-3-6-4(5)7;1-2-3-4-5/h6-9,14,17,20,29H,3-5,10-13,23-24H2,1-2H3,(H,25,32)(H,26,33)(H,27,30)(H,28,31);2-3H2,1H3,(H3,5,6,7);2-5H2,1H3
InChIKeyMKGDEURZACUSIG-UHFFFAOYSA-N
XLogP-0.24
TPSA269.81 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 5-0.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea with MolForge

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Launch Full Analysis

Related Compounds

ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
ethane;1-methoxy-3-methylbutane;[4-[[2-[[3-methyl-2-(pentanoylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate;propylurea
CID 144981494
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170009615
CID 177226802
CID 177226802
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18305235

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea?
The IUPAC name of butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea (CID 171541560) is butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea.
What is the SMILES notation for butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea?
The canonical SMILES for butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea is CC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NCC(=O)Nc1ccc(CO)cc1.CCCCN.CCCNC(N)=O.
What is the InChIKey of butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea?
The InChIKey is MKGDEURZACUSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O5.C4H10N2O.C4H11N/c1-14(2)20(28-19(31)12-25-21(32)17(24)5-3-4-10-23)22(33)26-11-18(30)27-16-8-6-15(13-29)7-9-16;1-2-3-6-4(5)7;1-2-3-4-5/h6-9,14,17,20,29H,3-5,10-13,23-24H2,1-2H3,(H,25,32)(H,26,33)(H,27,30)(H,28,31);2-3H2,1H3,(H3,5,6,7);2-5H2,1H3.
What are the key properties of butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea?
butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea has a molecular weight of 639.84 g/mol, XLogP of -0.24, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2,6-diamino-N-[2-[[1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide;propylurea is sourced from PubChem (CID 171541560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).