methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate

C60H84N10O25 — CID 160667281

IUPACmethyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)CCCNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CNC(=O)CCCCC(C)=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)[C@H](Cc1ccc(O)cc1)NC=O
InChIInChI=1S/C60H84N10O25/c1-39(72)9-6-7-11-48(79)62-26-42(74)17-22-54(85)68(35-58(89)93-3)31-45(77)16-20-49(80)64-28-55(86)69(36-59(90)94-4)32-51(82)61-24-8-10-44(76)30-67(34-57(88)92-2)53(84)23-18-43(75)27-63-52(83)33-70(37-60(91)95-5)56(87)29-65-50(81)21-19-47(78)46(66-38-71)25-40-12-14-41(73)15-13-40/h12-15,38,46,73H,6-11,16-37H2,1-5H3,(H,61,82)(H,62,79)(H,63,83)(H,64,80)(H,65,81)(H,66,71)/t46-/m0/s1
InChIKeyBPFGDRBDVOPMKT-DXQCBLCSSA-N
MW1345.38 g/mol
LogP-4.47
Rot. Bonds50

About methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate

methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate (PubChem CID 160667281) has the molecular formula C60H84N10O25 and a molecular weight of 1345.38 g/mol. Its IUPAC name is methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate
PubChem CID160667281
Molecular FormulaC60H84N10O25
Molecular Weight1345.38 g/mol
Exact Mass1344.56
IUPAC Namemethyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)CCCNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CNC(=O)CCCCC(C)=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)[C@H](Cc1ccc(O)cc1)NC=O
InChIInChI=1S/C60H84N10O25/c1-39(72)9-6-7-11-48(79)62-26-42(74)17-22-54(85)68(35-58(89)93-3)31-45(77)16-20-49(80)64-28-55(86)69(36-59(90)94-4)32-51(82)61-24-8-10-44(76)30-67(34-57(88)92-2)53(84)23-18-43(75)27-63-52(83)33-70(37-60(91)95-5)56(87)29-65-50(81)21-19-47(78)46(66-38-71)25-40-12-14-41(73)15-13-40/h12-15,38,46,73H,6-11,16-37H2,1-5H3,(H,61,82)(H,62,79)(H,63,83)(H,64,80)(H,65,81)(H,66,71)/t46-/m0/s1
InChIKeyBPFGDRBDVOPMKT-DXQCBLCSSA-N
XLogP-4.47
TPSA483.69 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds50
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.38
LogP ≤ 5-4.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate (CID 160667281) is methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate is COC(=O)CN(CC(=O)CCCNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)CN(CC(=O)OC)C(=O)CCC(=O)CNC(=O)CCCCC(C)=O)C(=O)CCC(=O)CNC(=O)CN(CC(=O)OC)C(=O)CNC(=O)CCC(=O)[C@H](Cc1ccc(O)cc1)NC=O.
What is the InChIKey of methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate?
The InChIKey is BPFGDRBDVOPMKT-DXQCBLCSSA-N. The full InChI is InChI=1S/C60H84N10O25/c1-39(72)9-6-7-11-48(79)62-26-42(74)17-22-54(85)68(35-58(89)93-3)31-45(77)16-20-49(80)64-28-55(86)69(36-59(90)94-4)32-51(82)61-24-8-10-44(76)30-67(34-57(88)92-2)53(84)23-18-43(75)27-63-52(83)33-70(37-60(91)95-5)56(87)29-65-50(81)21-19-47(78)46(66-38-71)25-40-12-14-41(73)15-13-40/h12-15,38,46,73H,6-11,16-37H2,1-5H3,(H,61,82)(H,62,79)(H,63,83)(H,64,80)(H,65,81)(H,66,71)/t46-/m0/s1.
What are the key properties of methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate?
methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate has a molecular weight of 1345.38 g/mol, XLogP of -4.47, 50 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[2-[[2-[[(5S)-5-formamido-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]acetyl]-(2-methoxy-2-oxoethyl)amino]acetyl]amino]-4-oxopentanoyl]-[5-[[2-[(2-methoxy-2-oxoethyl)-[2-[[5-[(2-methoxy-2-oxoethyl)-[4-oxo-5-(6-oxoheptanoylamino)pentanoyl]amino]-4-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-2-oxopentyl]amino]acetate is sourced from PubChem (CID 160667281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).