tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate

C30H47N3O6 — CID 71456263

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate
SMILESCC(C)(C)OC(=O)N[C@H](CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.O
InChIInChI=1S/C30H45N3O5.H2O/c1-29(2,3)37-27(35)32-24(19-22-13-9-7-10-14-22)17-18-31-21-26(34)25(20-23-15-11-8-12-16-23)33-28(36)38-30(4,5)6;/h7-16,24-26,31,34H,17-21H2,1-6H3,(H,32,35)(H,33,36);1H2/t24-,25+,26-;/m1./s1
InChIKeyUOZXFZCKPBJHSZ-FYBPOUACSA-N
MW545.72 g/mol
LogP3.77
Rot. Bonds12

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate (PubChem CID 71456263) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate
PubChem CID71456263
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate
SMILESCC(C)(C)OC(=O)N[C@H](CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.O
InChIInChI=1S/C30H45N3O5.H2O/c1-29(2,3)37-27(35)32-24(19-22-13-9-7-10-14-22)17-18-31-21-26(34)25(20-23-15-11-8-12-16-23)33-28(36)38-30(4,5)6;/h7-16,24-26,31,34H,17-21H2,1-6H3,(H,32,35)(H,33,36);1H2/t24-,25+,26-;/m1./s1
InChIKeyUOZXFZCKPBJHSZ-FYBPOUACSA-N
XLogP3.77
TPSA140.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate (CID 71456263) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate is CC(C)(C)OC(=O)N[C@H](CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.O.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate?
The InChIKey is UOZXFZCKPBJHSZ-FYBPOUACSA-N. The full InChI is InChI=1S/C30H45N3O5.H2O/c1-29(2,3)37-27(35)32-24(19-22-13-9-7-10-14-22)17-18-31-21-26(34)25(20-23-15-11-8-12-16-23)33-28(36)38-30(4,5)6;/h7-16,24-26,31,34H,17-21H2,1-6H3,(H,32,35)(H,33,36);1H2/t24-,25+,26-;/m1./s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate has a molecular weight of 545.72 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;hydrate is sourced from PubChem (CID 71456263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).