methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate

C28H38N2O8 — CID 11977014

IUPACmethyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@H](O)[C@H](OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O8/c1-28(2,3)38-27(34)30-22(16-11-17-29-26(33)37-19-21-14-9-6-10-15-21)24(23(31)25(32)35-4)36-18-20-12-7-5-8-13-20/h5-10,12-15,22-24,31H,11,16-19H2,1-4H3,(H,29,33)(H,30,34)/t22-,23+,24+/m0/s1
InChIKeyLZYLSGKBQHJVKA-RBZQAINGSA-N
MW530.62 g/mol
LogP3.71
Rot. Bonds13

About methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate

methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 11977014) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
PubChem CID11977014
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Namemethyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@H](O)[C@H](OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O8/c1-28(2,3)38-27(34)30-22(16-11-17-29-26(33)37-19-21-14-9-6-10-15-21)24(23(31)25(32)35-4)36-18-20-12-7-5-8-13-20/h5-10,12-15,22-24,31H,11,16-19H2,1-4H3,(H,29,33)(H,30,34)/t22-,23+,24+/m0/s1
InChIKeyLZYLSGKBQHJVKA-RBZQAINGSA-N
XLogP3.71
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.71
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'}

Analyze methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate with MolForge

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Related Compounds

benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2S)-2-[[(4R,5S)-4-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)octanoyl]amino]-4-methylpentanoate
CID 11628191
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
CID 130420320
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate (CID 11977014) is methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate is COC(=O)[C@H](O)[C@H](OCc1ccccc1)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is LZYLSGKBQHJVKA-RBZQAINGSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-28(2,3)38-27(34)30-22(16-11-17-29-26(33)37-19-21-14-9-6-10-15-21)24(23(31)25(32)35-4)36-18-20-12-7-5-8-13-20/h5-10,12-15,22-24,31H,11,16-19H2,1-4H3,(H,29,33)(H,30,34)/t22-,23+,24+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate?
methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 530.62 g/mol, XLogP of 3.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-7-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 11977014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).