methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

C25H45N3O9 — CID 166446088

IUPACmethyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H45N3O9/c1-24(2,3)36-22(32)27-17(20(30)34-7)13-9-10-15-19(29)26-16-12-11-14-18(21(31)35-8)28-23(33)37-25(4,5)6/h17-18H,9-16H2,1-8H3,(H,26,29)(H,27,32)(H,28,33)/t17-,18-/m0/s1
InChIKeyXFWDUHPPSDKSEX-ROUUACIJSA-N
MW531.65 g/mol
LogP2.97
Rot. Bonds14

About methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate

methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (PubChem CID 166446088) has the molecular formula C25H45N3O9 and a molecular weight of 531.65 g/mol. Its IUPAC name is methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
PubChem CID166446088
Molecular FormulaC25H45N3O9
Molecular Weight531.65 g/mol
Exact Mass531.32
IUPAC Namemethyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H45N3O9/c1-24(2,3)36-22(32)27-17(20(30)34-7)13-9-10-15-19(29)26-16-12-11-14-18(21(31)35-8)28-23(33)37-25(4,5)6/h17-18H,9-16H2,1-8H3,(H,26,29)(H,27,32)(H,28,33)/t17-,18-/m0/s1
InChIKeyXFWDUHPPSDKSEX-ROUUACIJSA-N
XLogP2.97
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The IUPAC name of methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate (CID 166446088) is methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate.
What is the SMILES notation for methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The canonical SMILES for methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is COC(=O)[C@H](CCCCNC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
The InChIKey is XFWDUHPPSDKSEX-ROUUACIJSA-N. The full InChI is InChI=1S/C25H45N3O9/c1-24(2,3)36-22(32)27-17(20(30)34-7)13-9-10-15-19(29)26-16-12-11-14-18(21(31)35-8)28-23(33)37-25(4,5)6/h17-18H,9-16H2,1-8H3,(H,26,29)(H,27,32)(H,28,33)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate?
methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate has a molecular weight of 531.65 g/mol, XLogP of 2.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-7-[[(5S)-6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptanoate is sourced from PubChem (CID 166446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).