[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide

C49H64N10O10 — CID 87235294

IUPAC[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](N)Cc1ccccc1.C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C37H46N8O9.C12H18N2O/c1-21(34(50)41-20-32(48)44-29(33(40)49)17-23-6-4-3-5-7-23)43-36(52)28(39)16-24-10-14-27(15-11-24)54-37(53)30(18-25-8-12-26(46)13-9-25)45-35(51)22(2)42-31(47)19-38;1-2-8-14-12(15)11(13)9-10-6-4-3-5-7-10/h3-15,21-22,28-30,46H,16-20,38-39H2,1-2H3,(H2,40,49)(H,41,50)(H,42,47)(H,43,52)(H,44,48)(H,45,51);3-7,11H,2,8-9,13H2,1H3,(H,14,15)/t21-,22-,28-,29-,30-;11-/m00/s1
InChIKeyLARZUOALKHLHSI-WZBRJAHXSA-N
MW953.11 g/mol
LogP-0.73
Rot. Bonds24

About [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide

[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide (PubChem CID 87235294) has the molecular formula C49H64N10O10 and a molecular weight of 953.11 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide
PubChem CID87235294
Molecular FormulaC49H64N10O10
Molecular Weight953.11 g/mol
Exact Mass952.48
IUPAC Name[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](N)Cc1ccccc1.C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C37H46N8O9.C12H18N2O/c1-21(34(50)41-20-32(48)44-29(33(40)49)17-23-6-4-3-5-7-23)43-36(52)28(39)16-24-10-14-27(15-11-24)54-37(53)30(18-25-8-12-26(46)13-9-25)45-35(51)22(2)42-31(47)19-38;1-2-8-14-12(15)11(13)9-10-6-4-3-5-7-10/h3-15,21-22,28-30,46H,16-20,38-39H2,1-2H3,(H2,40,49)(H,41,50)(H,42,47)(H,43,52)(H,44,48)(H,45,51);3-7,11H,2,8-9,13H2,1H3,(H,14,15)/t21-,22-,28-,29-,30-;11-/m00/s1
InChIKeyLARZUOALKHLHSI-WZBRJAHXSA-N
XLogP-0.73
TPSA342.28 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.11
LogP ≤ 5-0.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]propan-2-yl]propanamide
CID 13342252
(2S)-2,6-diamino-N-[(2S)-1-[[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 24841535
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
CID 71308356
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 91151209
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-[[(2R,3R)-4-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-2,3-dihydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10056823
methyl 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]propanoate
CID 3840758
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
CID 70568931
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide?
The IUPAC name of [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide (CID 87235294) is [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide.
What is the SMILES notation for [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide?
The canonical SMILES for [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide is CCCNC(=O)[C@@H](N)Cc1ccccc1.C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1.
What is the InChIKey of [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide?
The InChIKey is LARZUOALKHLHSI-WZBRJAHXSA-N. The full InChI is InChI=1S/C37H46N8O9.C12H18N2O/c1-21(34(50)41-20-32(48)44-29(33(40)49)17-23-6-4-3-5-7-23)43-36(52)28(39)16-24-10-14-27(15-11-24)54-37(53)30(18-25-8-12-26(46)13-9-25)45-35(51)22(2)42-31(47)19-38;1-2-8-14-12(15)11(13)9-10-6-4-3-5-7-10/h3-15,21-22,28-30,46H,16-20,38-39H2,1-2H3,(H2,40,49)(H,41,50)(H,42,47)(H,43,52)(H,44,48)(H,45,51);3-7,11H,2,8-9,13H2,1H3,(H,14,15)/t21-,22-,28-,29-,30-;11-/m00/s1.
What are the key properties of [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide?
[4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide has a molecular weight of 953.11 g/mol, XLogP of -0.73, 24 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoate;(2S)-2-amino-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 87235294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).