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

C28H37N3O7 — CID 71454070

IUPACmethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-28(2,3)38-27(35)31-22(16-11-17-29-26(34)37-19-21-14-9-6-10-15-21)24(32)30-23(25(33)36-4)18-20-12-7-5-8-13-20/h5-10,12-15,22-23H,11,16-19H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t22-,23-/m0/s1
InChIKeyNQJJSJZRXJBXHZ-GOTSBHOMSA-N
MW527.62 g/mol
LogP3.49
Rot. Bonds12

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

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate (PubChem CID 71454070) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
PubChem CID71454070
Molecular FormulaC28H37N3O7
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O7/c1-28(2,3)38-27(35)31-22(16-11-17-29-26(34)37-19-21-14-9-6-10-15-21)24(32)30-23(25(33)36-4)18-20-12-7-5-8-13-20/h5-10,12-15,22-23H,11,16-19H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t22-,23-/m0/s1
InChIKeyNQJJSJZRXJBXHZ-GOTSBHOMSA-N
XLogP3.49
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.49
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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Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
Flovagatran
CID 9871747
N2-((Phenylmethoxy)carbonyl)-L-asparaginyl-(alphaS,betaS)-beta-amino-alpha-hydroxybenzenebutanoyl-N-(1,1-dimethylethyl)-L-prolinamide
CID 65004
AK 295
CID 183798
Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928
MG-262
CID 490002
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate (CID 71454070) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is NQJJSJZRXJBXHZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-28(2,3)38-27(35)31-22(16-11-17-29-26(34)37-19-21-14-9-6-10-15-21)24(32)30-23(25(33)36-4)18-20-12-7-5-8-13-20/h5-10,12-15,22-23H,11,16-19H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 527.62 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71454070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).