1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea

C38H63N11O5 — CID 59411799

IUPAC1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea
SMILESCc1ccc(C[C@H](C)CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@@H](C)CNC(=O)N[C@H](CNC(=O)N[C@@H](C)CNC(N)=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C38H63N11O5/c1-25-9-13-30(14-10-25)18-27(3)20-42-37(53)48-32(8-6-7-17-39)23-44-35(51)47-29(5)22-43-38(54)49-33(19-31-15-11-26(2)12-16-31)24-45-36(52)46-28(4)21-41-34(40)50/h9-16,27-29,32-33H,6-8,17-24,39H2,1-5H3,(H3,40,41,50)(H2,42,48,53)(H2,43,49,54)(H2,44,47,51)(H2,45,46,52)/t27-,28-,29-,32-,33-/m0/s1
InChIKeyHXSIDNLIWVGCJV-HQRMYQIWSA-N
MW753.99 g/mol
LogP2.23
Rot. Bonds22

About 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea

1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea (PubChem CID 59411799) has the molecular formula C38H63N11O5 and a molecular weight of 753.99 g/mol. Its IUPAC name is 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea
PubChem CID59411799
Molecular FormulaC38H63N11O5
Molecular Weight753.99 g/mol
Exact Mass753.50
IUPAC Name1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea
SMILESCc1ccc(C[C@H](C)CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@@H](C)CNC(=O)N[C@H](CNC(=O)N[C@@H](C)CNC(N)=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C38H63N11O5/c1-25-9-13-30(14-10-25)18-27(3)20-42-37(53)48-32(8-6-7-17-39)23-44-35(51)47-29(5)22-43-38(54)49-33(19-31-15-11-26(2)12-16-31)24-45-36(52)46-28(4)21-41-34(40)50/h9-16,27-29,32-33H,6-8,17-24,39H2,1-5H3,(H3,40,41,50)(H2,42,48,53)(H2,43,49,54)(H2,44,47,51)(H2,45,46,52)/t27-,28-,29-,32-,33-/m0/s1
InChIKeyHXSIDNLIWVGCJV-HQRMYQIWSA-N
XLogP2.23
TPSA245.66 Ų
H-Bond Donors11
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.99
LogP ≤ 52.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea with MolForge

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Related Compounds

1-[(2S)-6-amino-2-methylhexyl]-3-[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]urea
CID 59256085
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)-3-(4-hydroxyphenyl)propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 59256087
[(2R)-1-(carbamoylamino)propan-2-yl]urea
CID 3246036
1-[(2R)-1-amino-3-(4-hydroxyphenyl)propan-2-yl]-3-[2-[2-[[2-[[2-(carbamoylamino)-4-methylpentyl]carbamoylamino]-3-phenylpropyl]carbamoylamino]ethylcarbamoylamino]ethyl]urea
CID 163693060
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 70641704
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
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutyl]carbamoylamino]-6-aminohexyl]carbamoylamino]-3-(1H-indol-3-yl)propyl]carbamoylamino]-N-[(2R)-6-aminohexan-2-yl]-5-methylhexanamide
CID 59584877
1-methyl-4-(2-methyl-3-nitropropyl)benzene
CID 143236212
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939
N-(4-chloro-2-methylbutyl)-2-(4-methylphenyl)acetamide
CID 114306229
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea?
The IUPAC name of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea (CID 59411799) is 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea.
What is the SMILES notation for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea?
The canonical SMILES for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea is Cc1ccc(C[C@H](C)CNC(=O)N[C@@H](CCCCN)CNC(=O)N[C@@H](C)CNC(=O)N[C@H](CNC(=O)N[C@@H](C)CNC(N)=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea?
The InChIKey is HXSIDNLIWVGCJV-HQRMYQIWSA-N. The full InChI is InChI=1S/C38H63N11O5/c1-25-9-13-30(14-10-25)18-27(3)20-42-37(53)48-32(8-6-7-17-39)23-44-35(51)47-29(5)22-43-38(54)49-33(19-31-15-11-26(2)12-16-31)24-45-36(52)46-28(4)21-41-34(40)50/h9-16,27-29,32-33H,6-8,17-24,39H2,1-5H3,(H3,40,41,50)(H2,42,48,53)(H2,43,49,54)(H2,44,47,51)(H2,45,46,52)/t27-,28-,29-,32-,33-/m0/s1.
What are the key properties of 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea?
1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea has a molecular weight of 753.99 g/mol, XLogP of 2.23, 22 rotatable bonds, 11 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)propan-2-yl]carbamoylamino]-3-(4-methylphenyl)propan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]hexan-2-yl]-3-[(2S)-2-methyl-3-(4-methylphenyl)propyl]urea is sourced from PubChem (CID 59411799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).