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

C33H53N11O6 — CID 163693060

IUPAC1-[(2R)-1-amino-3-(4-hydroxyphenyl)propan-2-yl]-3-[2-[2-[[2-[[2-(carbamoylamino)-4-methylpentyl]carbamoylamino]-3-phenylpropyl]carbamoylamino]ethylcarbamoylamino]ethyl]urea
SMILESCC(C)CC(CNC(=O)NC(CNC(=O)NCCNC(=O)NCCNC(=O)N[C@@H](CN)Cc1ccc(O)cc1)Cc1ccccc1)NC(N)=O
InChIInChI=1S/C33H53N11O6/c1-22(2)16-26(42-29(35)46)20-41-33(50)44-27(18-23-6-4-3-5-7-23)21-40-31(48)38-13-12-36-30(47)37-14-15-39-32(49)43-25(19-34)17-24-8-10-28(45)11-9-24/h3-11,22,25-27,45H,12-21,34H2,1-2H3,(H3,35,42,46)(H2,36,37,47)(H2,38,40,48)(H2,39,43,49)(H2,41,44,50)/t25-,26?,27?/m1/s1
InChIKeyJUPKHLUARAVVEG-FKDZAPPDSA-N
MW699.86 g/mol
LogP0.15
Rot. Bonds20

About 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

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 (PubChem CID 163693060) has the molecular formula C33H53N11O6 and a molecular weight of 699.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R)-1-amino-3-(4-hydroxyphenyl)propan-2-yl]-3-[2-[2-[[2-[[2-(carbamoylamino)-4-methylpentyl]carbamoylamino]-3-phenylpropyl]carbamoylamino]ethylcarbamoylamino]ethyl]urea
PubChem CID163693060
Molecular FormulaC33H53N11O6
Molecular Weight699.86 g/mol
Exact Mass699.42
IUPAC Name1-[(2R)-1-amino-3-(4-hydroxyphenyl)propan-2-yl]-3-[2-[2-[[2-[[2-(carbamoylamino)-4-methylpentyl]carbamoylamino]-3-phenylpropyl]carbamoylamino]ethylcarbamoylamino]ethyl]urea
SMILESCC(C)CC(CNC(=O)NC(CNC(=O)NCCNC(=O)NCCNC(=O)N[C@@H](CN)Cc1ccc(O)cc1)Cc1ccccc1)NC(N)=O
InChIInChI=1S/C33H53N11O6/c1-22(2)16-26(42-29(35)46)20-41-33(50)44-27(18-23-6-4-3-5-7-23)21-40-31(48)38-13-12-36-30(47)37-14-15-39-32(49)43-25(19-34)17-24-8-10-28(45)11-9-24/h3-11,22,25-27,45H,12-21,34H2,1-2H3,(H3,35,42,46)(H2,36,37,47)(H2,38,40,48)(H2,39,43,49)(H2,41,44,50)/t25-,26?,27?/m1/s1
InChIKeyJUPKHLUARAVVEG-FKDZAPPDSA-N
XLogP0.15
TPSA265.89 Ų
H-Bond Donors12
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 50.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-[[2-[[(2S)-1-[[(2S)-4-methyl-1-sulfamoylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]propanamide
CID 15487871
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(CNC(=O)NC(CNC(=O)NCCNC(=O)NCCNC(=O)N[C@@H](CN)Cc1ccc(O)cc1)Cc1ccccc1)NC(N)=O.
What is the InChIKey of 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?
The InChIKey is JUPKHLUARAVVEG-FKDZAPPDSA-N. The full InChI is InChI=1S/C33H53N11O6/c1-22(2)16-26(42-29(35)46)20-41-33(50)44-27(18-23-6-4-3-5-7-23)21-40-31(48)38-13-12-36-30(47)37-14-15-39-32(49)43-25(19-34)17-24-8-10-28(45)11-9-24/h3-11,22,25-27,45H,12-21,34H2,1-2H3,(H3,35,42,46)(H2,36,37,47)(H2,38,40,48)(H2,39,43,49)(H2,41,44,50)/t25-,26?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 699.86 g/mol, XLogP of 0.15, 20 rotatable bonds, 12 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163693060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).