methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate

C36H64N8O14 — CID 58741543

IUPACmethyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate
SMILESCNCCCOCCCNC(=O)[C@@H](CC(=O)OC)NC(=O)[C@@H](CC(=O)OC)NC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C36H64N8O14/c1-37-9-7-19-58-20-8-10-38-35(51)27(21-30(46)53-2)40-36(52)28(22-31(47)54-3)39-29(45)23-41-11-13-42(24-32(48)55-4)15-17-44(26-34(50)57-6)18-16-43(14-12-41)25-33(49)56-5/h27-28,37H,7-26H2,1-6H3,(H,38,51)(H,39,45)(H,40,52)/t27-,28-/m1/s1
InChIKeyFACNQNPBBWAILH-VSGBNLITSA-N
MW832.95 g/mol
LogP-4.04
Rot. Bonds24

About methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate

methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate (PubChem CID 58741543) has the molecular formula C36H64N8O14 and a molecular weight of 832.95 g/mol. Its IUPAC name is methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate
PubChem CID58741543
Molecular FormulaC36H64N8O14
Molecular Weight832.95 g/mol
Exact Mass832.45
IUPAC Namemethyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate
SMILESCNCCCOCCCNC(=O)[C@@H](CC(=O)OC)NC(=O)[C@@H](CC(=O)OC)NC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C36H64N8O14/c1-37-9-7-19-58-20-8-10-38-35(51)27(21-30(46)53-2)40-36(52)28(22-31(47)54-3)39-29(45)23-41-11-13-42(24-32(48)55-4)15-17-44(26-34(50)57-6)18-16-43(14-12-41)25-33(49)56-5/h27-28,37H,7-26H2,1-6H3,(H,38,51)(H,39,45)(H,40,52)/t27-,28-/m1/s1
InChIKeyFACNQNPBBWAILH-VSGBNLITSA-N
XLogP-4.04
TPSA253.02 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 5-4.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate?
The IUPAC name of methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate (CID 58741543) is methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate?
The canonical SMILES for methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate is CNCCCOCCCNC(=O)[C@@H](CC(=O)OC)NC(=O)[C@@H](CC(=O)OC)NC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate?
The InChIKey is FACNQNPBBWAILH-VSGBNLITSA-N. The full InChI is InChI=1S/C36H64N8O14/c1-37-9-7-19-58-20-8-10-38-35(51)27(21-30(46)53-2)40-36(52)28(22-31(47)54-3)39-29(45)23-41-11-13-42(24-32(48)55-4)15-17-44(26-34(50)57-6)18-16-43(14-12-41)25-33(49)56-5/h27-28,37H,7-26H2,1-6H3,(H,38,51)(H,39,45)(H,40,52)/t27-,28-/m1/s1.
What are the key properties of methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate?
methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate has a molecular weight of 832.95 g/mol, XLogP of -4.04, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[[(2R)-4-methoxy-1-[3-[3-(methylamino)propoxy]propylamino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 58741543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).