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

C27H49N9O4 — CID 59256085

IUPAC1-[(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
SMILESCc1ccc(C[C@@H](CNC(=O)N[C@@H](C)CNC(N)=O)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](C)CCCCN)cc1
InChIInChI=1S/C27H49N9O4/c1-18-8-10-22(11-9-18)13-23(17-33-26(39)34-20(3)15-30-24(29)37)36-27(40)32-16-21(4)35-25(38)31-14-19(2)7-5-6-12-28/h8-11,19-21,23H,5-7,12-17,28H2,1-4H3,(H3,29,30,37)(H2,31,35,38)(H2,32,36,40)(H2,33,34,39)/t19-,20-,21-,23-/m0/s1
InChIKeyPUXMPZKSNXQDNS-FKEBYFGASA-N
MW563.75 g/mol
LogP1.01
Rot. Bonds17

About 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

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 (PubChem CID 59256085) has the molecular formula C27H49N9O4 and a molecular weight of 563.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59256085
Molecular FormulaC27H49N9O4
Molecular Weight563.75 g/mol
Exact Mass563.39
IUPAC Name1-[(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
SMILESCc1ccc(C[C@@H](CNC(=O)N[C@@H](C)CNC(N)=O)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](C)CCCCN)cc1
InChIInChI=1S/C27H49N9O4/c1-18-8-10-22(11-9-18)13-23(17-33-26(39)34-20(3)15-30-24(29)37)36-27(40)32-16-21(4)35-25(38)31-14-19(2)7-5-6-12-28/h8-11,19-21,23H,5-7,12-17,28H2,1-4H3,(H3,29,30,37)(H2,31,35,38)(H2,32,36,40)(H2,33,34,39)/t19-,20-,21-,23-/m0/s1
InChIKeyPUXMPZKSNXQDNS-FKEBYFGASA-N
XLogP1.01
TPSA204.53 Ų
H-Bond Donors9
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 51.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(4-chloro-2-methylbutyl)-2-(4-methylphenyl)acetamide
CID 114306229
1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylphenyl)propyl]urea
CID 111506589
4-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 82014749
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
N-(5-amino-4-methylpentyl)-2-(4-methylphenyl)acetamide
CID 114150778
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C[C@@H](CNC(=O)N[C@@H](C)CNC(N)=O)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](C)CCCCN)cc1.
What is the InChIKey of 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?
The InChIKey is PUXMPZKSNXQDNS-FKEBYFGASA-N. The full InChI is InChI=1S/C27H49N9O4/c1-18-8-10-22(11-9-18)13-23(17-33-26(39)34-20(3)15-30-24(29)37)36-27(40)32-16-21(4)35-25(38)31-14-19(2)7-5-6-12-28/h8-11,19-21,23H,5-7,12-17,28H2,1-4H3,(H3,29,30,37)(H2,31,35,38)(H2,32,36,40)(H2,33,34,39)/t19-,20-,21-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.75 g/mol, XLogP of 1.01, 17 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59256085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).