methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate

C28H52N5O12P — CID 11169895

IUPACmethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(NC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C28H52N5O12P/c1-13-41-46(39,42-14-2)20(21(35)40-12)31-19(34)18(30-23(36)43-26(3,4)5)16-15-17-29-22(32-24(37)44-27(6,7)8)33-25(38)45-28(9,10)11/h18,20H,13-17H2,1-12H3,(H,30,36)(H,31,34)(H2,29,32,33,37,38)/t18-,20?/m0/s1
InChIKeyGMLTXTOGXYMBEB-LROBGIAVSA-N
MW681.72 g/mol
LogP3.95
Rot. Bonds13

About methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate

methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate (PubChem CID 11169895) has the molecular formula C28H52N5O12P and a molecular weight of 681.72 g/mol. Its IUPAC name is methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate
PubChem CID11169895
Molecular FormulaC28H52N5O12P
Molecular Weight681.72 g/mol
Exact Mass681.34
IUPAC Namemethyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(NC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C28H52N5O12P/c1-13-41-46(39,42-14-2)20(21(35)40-12)31-19(34)18(30-23(36)43-26(3,4)5)16-15-17-29-22(32-24(37)44-27(6,7)8)33-25(38)45-28(9,10)11/h18,20H,13-17H2,1-12H3,(H,30,36)(H,31,34)(H2,29,32,33,37,38)/t18-,20?/m0/s1
InChIKeyGMLTXTOGXYMBEB-LROBGIAVSA-N
XLogP3.95
TPSA218.28 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate?
The IUPAC name of methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate (CID 11169895) is methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate.
What is the SMILES notation for methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate?
The canonical SMILES for methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)C(NC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate?
The InChIKey is GMLTXTOGXYMBEB-LROBGIAVSA-N. The full InChI is InChI=1S/C28H52N5O12P/c1-13-41-46(39,42-14-2)20(21(35)40-12)31-19(34)18(30-23(36)43-26(3,4)5)16-15-17-29-22(32-24(37)44-27(6,7)8)33-25(38)45-28(9,10)11/h18,20H,13-17H2,1-12H3,(H,30,36)(H,31,34)(H2,29,32,33,37,38)/t18-,20?/m0/s1.
What are the key properties of methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate?
methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate has a molecular weight of 681.72 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-diethoxyphosphorylacetate is sourced from PubChem (CID 11169895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).