methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C32H41N3O7 — CID 11103830

IUPACmethyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CCC(=O)N(C)[C@@H](C(=O)NC1=CCCCC1)[C@@H](C)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O7/c1-23(41-21-24-13-7-4-8-14-24)29(30(37)33-26-17-11-6-12-18-26)35(2)28(36)20-19-27(31(38)40-3)34-32(39)42-22-25-15-9-5-10-16-25/h4-5,7-10,13-17,23,27,29H,6,11-12,18-22H2,1-3H3,(H,33,37)(H,34,39)/t23-,27-,29-/m1/s1
InChIKeyLBCIHSGPSRHBGL-STJVVJFLSA-N
MW579.69 g/mol
LogP4.24
Rot. Bonds14

About methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 11103830) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID11103830
Molecular FormulaC32H41N3O7
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Namemethyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@@H](CCC(=O)N(C)[C@@H](C(=O)NC1=CCCCC1)[C@@H](C)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H41N3O7/c1-23(41-21-24-13-7-4-8-14-24)29(30(37)33-26-17-11-6-12-18-26)35(2)28(36)20-19-27(31(38)40-3)34-32(39)42-22-25-15-9-5-10-16-25/h4-5,7-10,13-17,23,27,29H,6,11-12,18-22H2,1-3H3,(H,33,37)(H,34,39)/t23-,27-,29-/m1/s1
InChIKeyLBCIHSGPSRHBGL-STJVVJFLSA-N
XLogP4.24
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

methyl (2R)-5-[methyl-[(2S,3R)-1-oxo-3-phenylmethoxy-1-(2-trimethylsilylethoxy)butan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10769327
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
dicyclohexylazanium;(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 53487170
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 11103830) is methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@@H](CCC(=O)N(C)[C@@H](C(=O)NC1=CCCCC1)[C@@H](C)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is LBCIHSGPSRHBGL-STJVVJFLSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-23(41-21-24-13-7-4-8-14-24)29(30(37)33-26-17-11-6-12-18-26)35(2)28(36)20-19-27(31(38)40-3)34-32(39)42-22-25-15-9-5-10-16-25/h4-5,7-10,13-17,23,27,29H,6,11-12,18-22H2,1-3H3,(H,33,37)(H,34,39)/t23-,27-,29-/m1/s1.
What are the key properties of methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 579.69 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[[(2R,3R)-1-(cyclohexen-1-ylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-methylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 11103830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).