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

C30H47N9O6 — CID 59256087

IUPAC1-[(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
SMILESCC(C)[C@@H](CNC(=O)N[C@H](CNC(N)=O)Cc1ccc(O)cc1)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C30H47N9O6/c1-18(2)26(17-36-29(44)38-23(16-33-27(32)42)13-21-6-10-25(41)11-7-21)39-30(45)34-14-19(3)37-28(43)35-15-22(31)12-20-4-8-24(40)9-5-20/h4-11,18-19,22-23,26,40-41H,12-17,31H2,1-3H3,(H3,32,33,42)(H2,34,39,45)(H2,35,37,43)(H2,36,38,44)/t19-,22-,23-,26+/m0/s1
InChIKeyFERPHTWONMHFTF-RZOLNQLPSA-N
MW629.76 g/mol
LogP0.56
Rot. Bonds16

About 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

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 (PubChem CID 59256087) has the molecular formula C30H47N9O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59256087
Molecular FormulaC30H47N9O6
Molecular Weight629.76 g/mol
Exact Mass629.36
IUPAC Name1-[(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
SMILESCC(C)[C@@H](CNC(=O)N[C@H](CNC(N)=O)Cc1ccc(O)cc1)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C30H47N9O6/c1-18(2)26(17-36-29(44)38-23(16-33-27(32)42)13-21-6-10-25(41)11-7-21)39-30(45)34-14-19(3)37-28(43)35-15-22(31)12-20-4-8-24(40)9-5-20/h4-11,18-19,22-23,26,40-41H,12-17,31H2,1-3H3,(H3,32,33,42)(H2,34,39,45)(H2,35,37,43)(H2,36,38,44)/t19-,22-,23-,26+/m0/s1
InChIKeyFERPHTWONMHFTF-RZOLNQLPSA-N
XLogP0.56
TPSA244.99 Ų
H-Bond Donors11
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 50.56
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2R)-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 70641704
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)-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-[(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
(2-amino-3-phenylpropyl)urea
CID 137464572
1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea
CID 138640636
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
1-(2-hydroxyethyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 110903976
3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide
CID 46878881
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 104905321
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](CNC(=O)N[C@H](CNC(N)=O)Cc1ccc(O)cc1)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is FERPHTWONMHFTF-RZOLNQLPSA-N. The full InChI is InChI=1S/C30H47N9O6/c1-18(2)26(17-36-29(44)38-23(16-33-27(32)42)13-21-6-10-25(41)11-7-21)39-30(45)34-14-19(3)37-28(43)35-15-22(31)12-20-4-8-24(40)9-5-20/h4-11,18-19,22-23,26,40-41H,12-17,31H2,1-3H3,(H3,32,33,42)(H2,34,39,45)(H2,35,37,43)(H2,36,38,44)/t19-,22-,23-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 629.76 g/mol, XLogP of 0.56, 16 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59256087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).