benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate

C37H47N3O8 — CID 175774912

IUPACbenzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H47N3O8/c1-27(45-24-28-16-8-5-9-17-28)32(34(42)46-25-29-18-10-6-11-19-29)40-33(41)31(39-36(44)48-37(2,3)4)22-14-15-23-38-35(43)47-26-30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3,(H,38,43)(H,39,44)(H,40,41)/t27-,31+,32+/m1/s1
InChIKeyRZNRJXPSNHIDAA-DUQIMVFOSA-N
MW661.80 g/mol
LogP5.81
Rot. Bonds17

About benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate

benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate (PubChem CID 175774912) has the molecular formula C37H47N3O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
PubChem CID175774912
Molecular FormulaC37H47N3O8
Molecular Weight661.80 g/mol
Exact Mass661.34
IUPAC Namebenzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H47N3O8/c1-27(45-24-28-16-8-5-9-17-28)32(34(42)46-25-29-18-10-6-11-19-29)40-33(41)31(39-36(44)48-37(2,3)4)22-14-15-23-38-35(43)47-26-30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3,(H,38,43)(H,39,44)(H,40,41)/t27-,31+,32+/m1/s1
InChIKeyRZNRJXPSNHIDAA-DUQIMVFOSA-N
XLogP5.81
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
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 (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14752839
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(phenylmethoxycarbonylamino)propoxy]butanoate
CID 155209718
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate (CID 175774912) is benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate?
The InChIKey is RZNRJXPSNHIDAA-DUQIMVFOSA-N. The full InChI is InChI=1S/C37H47N3O8/c1-27(45-24-28-16-8-5-9-17-28)32(34(42)46-25-29-18-10-6-11-19-29)40-33(41)31(39-36(44)48-37(2,3)4)22-14-15-23-38-35(43)47-26-30-20-12-7-13-21-30/h5-13,16-21,27,31-32H,14-15,22-26H2,1-4H3,(H,38,43)(H,39,44)(H,40,41)/t27-,31+,32+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate?
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate has a molecular weight of 661.80 g/mol, XLogP of 5.81, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 175774912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).