methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate

C70H119N5O36 — CID 42630892

IUPACmethyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
SMILESCOC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C70H119N5O36/c1-66(2,3)111-65(89)71-27-13-14-52(76)72-67(40-99-28-15-53(77)73-68(43-102-31-18-56(80)90-4,44-103-32-19-57(81)91-5)45-104-33-20-58(82)92-6,41-100-29-16-54(78)74-69(46-105-34-21-59(83)93-7,47-106-35-22-60(84)94-8)48-107-36-23-61(85)95-9)42-101-30-17-55(79)75-70(49-108-37-24-62(86)96-10,50-109-38-25-63(87)97-11)51-110-39-26-64(88)98-12/h13-51H2,1-12H3,(H,71,89)(H,72,76)(H,73,77)(H,74,78)(H,75,79)
InChIKeyCCQHTEONVHRLBG-UHFFFAOYSA-N
MW1606.72 g/mol
LogP-0.85
Rot. Bonds68

About methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate

methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (PubChem CID 42630892) has the molecular formula C70H119N5O36 and a molecular weight of 1606.72 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
PubChem CID42630892
Molecular FormulaC70H119N5O36
Molecular Weight1606.72 g/mol
Exact Mass1605.76
IUPAC Namemethyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
SMILESCOC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)NC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C70H119N5O36/c1-66(2,3)111-65(89)71-27-13-14-52(76)72-67(40-99-28-15-53(77)73-68(43-102-31-18-56(80)90-4,44-103-32-19-57(81)91-5)45-104-33-20-58(82)92-6,41-100-29-16-54(78)74-69(46-105-34-21-59(83)93-7,47-106-35-22-60(84)94-8)48-107-36-23-61(85)95-9)42-101-30-17-55(79)75-70(49-108-37-24-62(86)96-10,50-109-38-25-63(87)97-11)51-110-39-26-64(88)98-12/h13-51H2,1-12H3,(H,71,89)(H,72,76)(H,73,77)(H,74,78)(H,75,79)
InChIKeyCCQHTEONVHRLBG-UHFFFAOYSA-N
XLogP-0.85
TPSA502.19 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds68
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001606.72
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The IUPAC name of methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (CID 42630892) is methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The canonical SMILES for methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate is COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)(COCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC)NC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The InChIKey is CCQHTEONVHRLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H119N5O36/c1-66(2,3)111-65(89)71-27-13-14-52(76)72-67(40-99-28-15-53(77)73-68(43-102-31-18-56(80)90-4,44-103-32-19-57(81)91-5)45-104-33-20-58(82)92-6,41-100-29-16-54(78)74-69(46-105-34-21-59(83)93-7,47-106-35-22-60(84)94-8)48-107-36-23-61(85)95-9)42-101-30-17-55(79)75-70(49-108-37-24-62(86)96-10,50-109-38-25-63(87)97-11)51-110-39-26-64(88)98-12/h13-51H2,1-12H3,(H,71,89)(H,72,76)(H,73,77)(H,74,78)(H,75,79).
What are the key properties of methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate has a molecular weight of 1606.72 g/mol, XLogP of -0.85, 68 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[3-[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate is sourced from PubChem (CID 42630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).