2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid

C38H65N9O14S2 — CID 23590097

IUPAC2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NCC(C)=O)C(=O)NCC(C)=O
InChIInChI=1S/C38H65N9O14S2/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59)
InChIKeyJCQGGPPQBBVIQL-UHFFFAOYSA-N
MW936.12 g/mol
LogP-2.83
Rot. Bonds37

About 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid (PubChem CID 23590097) has the molecular formula C38H65N9O14S2 and a molecular weight of 936.12 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
PubChem CID23590097
Molecular FormulaC38H65N9O14S2
Molecular Weight936.12 g/mol
Exact Mass935.41
IUPAC Name2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
SMILESCNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NCC(C)=O)C(=O)NCC(C)=O
InChIInChI=1S/C38H65N9O14S2/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59)
InChIKeyJCQGGPPQBBVIQL-UHFFFAOYSA-N
XLogP-2.83
TPSA330.36 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.12
LogP ≤ 5-2.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid (CID 23590097) is 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid is CNC(C)CCC(=O)NC(CSSCC(NC(=O)CCC(C)NC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NCC(C)=O)C(=O)NCC(C)=O.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
The InChIKey is JCQGGPPQBBVIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N9O14S2/c1-24(39-6)7-9-31(51)43-29(37(60)40-15-26(3)48)22-62-63-23-30(38(61)41-16-27(4)49)44-32(52)10-8-25(2)42-33(53)18-47(21-36(58)59)14-12-45(19-34(54)55)11-13-46(17-28(5)50)20-35(56)57/h24-25,29-30,39H,7-23H2,1-6H3,(H,40,60)(H,41,61)(H,42,53)(H,43,51)(H,44,52)(H,54,55)(H,56,57)(H,58,59).
What are the key properties of 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid?
2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid has a molecular weight of 936.12 g/mol, XLogP of -2.83, 37 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[[5-[[3-[[2-[4-(methylamino)pentanoylamino]-3-oxo-3-(2-oxopropylamino)propyl]disulfanyl]-1-oxo-1-(2-oxopropylamino)propan-2-yl]amino]-5-oxopentan-2-yl]amino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 23590097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).