(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride

C56H79ClN8O13 — CID 159407261

IUPAC(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cl.NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H38N4O6.C19H28N2O6.C9H12N2O.ClH/c1-28(2,3)38-26(35)30-17-11-10-16-22(32-27(36)37-19-21-14-8-5-9-15-21)25(34)31-23(24(29)33)18-20-12-6-4-7-13-20;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3,(H2,29,33)(H,30,35)(H,31,34)(H,32,36);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);1-5,8H,6,10H2,(H2,11,12);1H/t22-,23-;15-;8-;/m000./s1
InChIKeyAIUUXEDYOUVVDH-XELIAITMSA-N
MW1107.74 g/mol
LogP6.71
Rot. Bonds25

About (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride

(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride (PubChem CID 159407261) has the molecular formula C56H79ClN8O13 and a molecular weight of 1107.74 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
PubChem CID159407261
Molecular FormulaC56H79ClN8O13
Molecular Weight1107.74 g/mol
Exact Mass1106.55
IUPAC Name(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cl.NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H38N4O6.C19H28N2O6.C9H12N2O.ClH/c1-28(2,3)38-26(35)30-17-11-10-16-22(32-27(36)37-19-21-14-8-5-9-15-21)25(34)31-23(24(29)33)18-20-12-6-4-7-13-20;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3,(H2,29,33)(H,30,35)(H,31,34)(H,32,36);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);1-5,8H,6,10H2,(H2,11,12);1H/t22-,23-;15-;8-;/m000./s1
InChIKeyAIUUXEDYOUVVDH-XELIAITMSA-N
XLogP6.71
TPSA331.92 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001107.74
LogP ≤ 56.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-3-oxopropanoic acid
CID 10533746
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride (CID 159407261) is (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.Cl.NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride?
The InChIKey is AIUUXEDYOUVVDH-XELIAITMSA-N. The full InChI is InChI=1S/C28H38N4O6.C19H28N2O6.C9H12N2O.ClH/c1-28(2,3)38-26(35)30-17-11-10-16-22(32-27(36)37-19-21-14-8-5-9-15-21)25(34)31-23(24(29)33)18-20-12-6-4-7-13-20;1-19(2,3)27-17(24)20-12-8-7-11-15(16(22)23)21-18(25)26-13-14-9-5-4-6-10-14;10-8(9(11)12)6-7-4-2-1-3-5-7;/h4-9,12-15,22-23H,10-11,16-19H2,1-3H3,(H2,29,33)(H,30,35)(H,31,34)(H,32,36);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23);1-5,8H,6,10H2,(H2,11,12);1H/t22-,23-;15-;8-;/m000./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride?
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride has a molecular weight of 1107.74 g/mol, XLogP of 6.71, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride is sourced from PubChem (CID 159407261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).