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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate

C67H113N5O36 — CID 59722394

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-(methoxycarbonylamino)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
InChIInChI=1S/C67H113N5O36/c1-87-54(77)16-29-100-41-65(42-101-30-17-55(78)88-2,43-102-31-18-56(79)89-3)70-51(74)13-26-97-38-64(69-50(73)12-11-25-68-63(86)96-10,39-98-27-14-52(75)71-66(44-103-32-19-57(80)90-4,45-104-33-20-58(81)91-5)46-105-34-21-59(82)92-6)40-99-28-15-53(76)72-67(47-106-35-22-60(83)93-7,48-107-36-23-61(84)94-8)49-108-37-24-62(85)95-9/h11-49H2,1-10H3,(H,68,86)(H,69,73)(H,70,74)(H,71,75)(H,72,76)
InChIKeyUCIPJYSTQXUTEB-UHFFFAOYSA-N
MW1564.64 g/mol
LogP-2.02
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-(methoxycarbonylamino)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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (PubChem CID 59722394) has the molecular formula C67H113N5O36 and a molecular weight of 1564.64 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-(methoxycarbonylamino)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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate
PubChem CID59722394
Molecular FormulaC67H113N5O36
Molecular Weight1564.64 g/mol
Exact Mass1563.72
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-(methoxycarbonylamino)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
InChIInChI=1S/C67H113N5O36/c1-87-54(77)16-29-100-41-65(42-101-30-17-55(78)88-2,43-102-31-18-56(79)89-3)70-51(74)13-26-97-38-64(69-50(73)12-11-25-68-63(86)96-10,39-98-27-14-52(75)71-66(44-103-32-19-57(80)90-4,45-104-33-20-58(81)91-5)46-105-34-21-59(82)92-6)40-99-28-15-53(76)72-67(47-106-35-22-60(83)93-7,48-107-36-23-61(84)94-8)49-108-37-24-62(85)95-9/h11-49H2,1-10H3,(H,68,86)(H,69,73)(H,70,74)(H,71,75)(H,72,76)
InChIKeyUCIPJYSTQXUTEB-UHFFFAOYSA-N
XLogP-2.02
TPSA502.19 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds68
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.64
LogP ≤ 5-2.02
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-(methoxycarbonylamino)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-(methoxycarbonylamino)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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate (CID 59722394) 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-(methoxycarbonylamino)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-(methoxycarbonylamino)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-(methoxycarbonylamino)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.
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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate?
The InChIKey is UCIPJYSTQXUTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H113N5O36/c1-87-54(77)16-29-100-41-65(42-101-30-17-55(78)88-2,43-102-31-18-56(79)89-3)70-51(74)13-26-97-38-64(69-50(73)12-11-25-68-63(86)96-10,39-98-27-14-52(75)71-66(44-103-32-19-57(80)90-4,45-104-33-20-58(81)91-5)46-105-34-21-59(82)92-6)40-99-28-15-53(76)72-67(47-106-35-22-60(83)93-7,48-107-36-23-61(84)94-8)49-108-37-24-62(85)95-9/h11-49H2,1-10H3,(H,68,86)(H,69,73)(H,70,74)(H,71,75)(H,72,76).
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-(methoxycarbonylamino)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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate has a molecular weight of 1564.64 g/mol, XLogP of -2.02, 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-(methoxycarbonylamino)butanoylamino]propoxy]propanoylamino]-3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]propoxy]propanoate is sourced from PubChem (CID 59722394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).