tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate

C31H43N3O7 — CID 71457586

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N3O7/c1-30(2,3)40-27(36)25(20-22-14-9-7-10-15-22)33-26(35)24(34-29(38)41-31(4,5)6)18-13-19-32-28(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,32,37)(H,33,35)(H,34,38)/t24-,25-/m0/s1
InChIKeyLJICRNZQZHEYEA-DQEYMECFSA-N
MW569.70 g/mol
LogP4.66
Rot. Bonds12

About tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate (PubChem CID 71457586) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
PubChem CID71457586
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H43N3O7/c1-30(2,3)40-27(36)25(20-22-14-9-7-10-15-22)33-26(35)24(34-29(38)41-31(4,5)6)18-13-19-32-28(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,32,37)(H,33,35)(H,34,38)/t24-,25-/m0/s1
InChIKeyLJICRNZQZHEYEA-DQEYMECFSA-N
XLogP4.66
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate (CID 71457586) is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is LJICRNZQZHEYEA-DQEYMECFSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-30(2,3)40-27(36)25(20-22-14-9-7-10-15-22)33-26(35)24(34-29(38)41-31(4,5)6)18-13-19-32-28(37)39-21-23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,32,37)(H,33,35)(H,34,38)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 569.70 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71457586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).