6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane

C80H108N6O24 — CID 158513962

IUPAC6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane
SMILESC.CC(=O)C(CC(=O)O)CC(=O)[C@H](NC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)O)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(C)C.COC(=O)CCC(CC(=O)C(CC(=O)OC)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(=O)N[C@@H](C(=O)CC(CC(=O)OC)C(C)=O)C(C)C
InChIInChI=1S/C41H55N3O12.C38H49N3O12.CH4/c1-25(2)40(35(48)22-29(26(3)45)23-38(51)55-5)44-41(53)28(16-19-37(50)54-4)21-34(47)33(24-39(52)56-6)43-36(49)18-17-30(46)13-10-20-42-32-15-9-12-27-11-7-8-14-31(27)32;1-22(2)37(32(45)19-26(23(3)42)20-35(49)50)41-38(53)25(13-16-34(47)48)18-31(44)30(21-36(51)52)40-33(46)15-14-27(43)10-7-17-39-29-12-6-9-24-8-4-5-11-28(24)29;/h7-9,11-12,14-15,25,28-29,33,40,42H,10,13,16-24H2,1-6H3,(H,43,49)(H,44,53);4-6,8-9,11-12,22,25-26,30,37,39H,7,10,13-21H2,1-3H3,(H,40,46)(H,41,53)(H,47,48)(H,49,50)(H,51,52);1H4/t28?,29?,33?,40-;25?,26?,30?,37-;/m11./s1
InChIKeyHLKBJIBEINAPNV-OAJLRMMTSA-N
MW1537.76 g/mol
LogP8.02
Rot. Bonds52

About 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane

6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane (PubChem CID 158513962) has the molecular formula C80H108N6O24 and a molecular weight of 1537.76 g/mol. Its IUPAC name is 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane.

Molecular Properties

Compound Name6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane
PubChem CID158513962
Molecular FormulaC80H108N6O24
Molecular Weight1537.76 g/mol
Exact Mass1536.74
IUPAC Name6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane
SMILESC.CC(=O)C(CC(=O)O)CC(=O)[C@H](NC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)O)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(C)C.COC(=O)CCC(CC(=O)C(CC(=O)OC)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(=O)N[C@@H](C(=O)CC(CC(=O)OC)C(C)=O)C(C)C
InChIInChI=1S/C41H55N3O12.C38H49N3O12.CH4/c1-25(2)40(35(48)22-29(26(3)45)23-38(51)55-5)44-41(53)28(16-19-37(50)54-4)21-34(47)33(24-39(52)56-6)43-36(49)18-17-30(46)13-10-20-42-32-15-9-12-27-11-7-8-14-31(27)32;1-22(2)37(32(45)19-26(23(3)42)20-35(49)50)41-38(53)25(13-16-34(47)48)18-31(44)30(21-36(51)52)40-33(46)15-14-27(43)10-7-17-39-29-12-6-9-24-8-4-5-11-28(24)29;/h7-9,11-12,14-15,25,28-29,33,40,42H,10,13,16-24H2,1-6H3,(H,43,49)(H,44,53);4-6,8-9,11-12,22,25-26,30,37,39H,7,10,13-21H2,1-3H3,(H,40,46)(H,41,53)(H,47,48)(H,49,50)(H,51,52);1H4/t28?,29?,33?,40-;25?,26?,30?,37-;/m11./s1
InChIKeyHLKBJIBEINAPNV-OAJLRMMTSA-N
XLogP8.02
TPSA467.82 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001537.76
LogP ≤ 58.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane?
The IUPAC name of 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane (CID 158513962) is 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane.
What is the SMILES notation for 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane?
The canonical SMILES for 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane is C.CC(=O)C(CC(=O)O)CC(=O)[C@H](NC(=O)C(CCC(=O)O)CC(=O)C(CC(=O)O)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(C)C.COC(=O)CCC(CC(=O)C(CC(=O)OC)NC(=O)CCC(=O)CCCNc1cccc2ccccc12)C(=O)N[C@@H](C(=O)CC(CC(=O)OC)C(C)=O)C(C)C.
What is the InChIKey of 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane?
The InChIKey is HLKBJIBEINAPNV-OAJLRMMTSA-N. The full InChI is InChI=1S/C41H55N3O12.C38H49N3O12.CH4/c1-25(2)40(35(48)22-29(26(3)45)23-38(51)55-5)44-41(53)28(16-19-37(50)54-4)21-34(47)33(24-39(52)56-6)43-36(49)18-17-30(46)13-10-20-42-32-15-9-12-27-11-7-8-14-31(27)32;1-22(2)37(32(45)19-26(23(3)42)20-35(49)50)41-38(53)25(13-16-34(47)48)18-31(44)30(21-36(51)52)40-33(46)15-14-27(43)10-7-17-39-29-12-6-9-24-8-4-5-11-28(24)29;/h7-9,11-12,14-15,25,28-29,33,40,42H,10,13,16-24H2,1-6H3,(H,43,49)(H,44,53);4-6,8-9,11-12,22,25-26,30,37,39H,7,10,13-21H2,1-3H3,(H,40,46)(H,41,53)(H,47,48)(H,49,50)(H,51,52);1H4/t28?,29?,33?,40-;25?,26?,30?,37-;/m11./s1.
What are the key properties of 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane?
6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane has a molecular weight of 1537.76 g/mol, XLogP of 8.02, 52 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-6-(carboxymethyl)-2-methyl-4,7-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioic acid;dimethyl 6-[[(3R)-6-acetyl-8-methoxy-2-methyl-4,8-dioxooctan-3-yl]carbamoyl]-3-[[7-(naphthalen-1-ylamino)-4-oxoheptanoyl]amino]-4-oxononanedioate;methane is sourced from PubChem (CID 158513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).