benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C31H48N4O9 — CID 59367082

IUPACbenzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H48N4O9/c1-29(2,3)42-26(38)32-21(25(37)41-19-20-13-11-10-12-14-20)15-16-24(36)35-17-22(33-27(39)43-30(4,5)6)23(18-35)34-28(40)44-31(7,8)9/h10-14,21-23H,15-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)/t21-,22-,23+/m0/s1
InChIKeyYRIGYOJXVDMDQO-RJGXRXQPSA-N
MW620.74 g/mol
LogP4.03
Rot. Bonds9

About benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 59367082) has the molecular formula C31H48N4O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID59367082
Molecular FormulaC31H48N4O9
Molecular Weight620.74 g/mol
Exact Mass620.34
IUPAC Namebenzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H48N4O9/c1-29(2,3)42-26(38)32-21(25(37)41-19-20-13-11-10-12-14-20)15-16-24(36)35-17-22(33-27(39)43-30(4,5)6)23(18-35)34-28(40)44-31(7,8)9/h10-14,21-23H,15-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)/t21-,22-,23+/m0/s1
InChIKeyYRIGYOJXVDMDQO-RJGXRXQPSA-N
XLogP4.03
TPSA161.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
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CID 51349741
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 59367082) is benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is YRIGYOJXVDMDQO-RJGXRXQPSA-N. The full InChI is InChI=1S/C31H48N4O9/c1-29(2,3)42-26(38)32-21(25(37)41-19-20-13-11-10-12-14-20)15-16-24(36)35-17-22(33-27(39)43-30(4,5)6)23(18-35)34-28(40)44-31(7,8)9/h10-14,21-23H,15-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)/t21-,22-,23+/m0/s1.
What are the key properties of benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 620.74 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 59367082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).