2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde

C30H49N7O14S2-4 — CID 91497091

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde (PubChem CID 91497091) has the molecular formula C30H49N7O14S2-4 and a molecular weight of 795.89 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde
• PubChem CID: 91497091
• Molecular Formula: C30H49N7O14S2-4
• Molecular Weight: 795.89 g/mol
• Exact Mass: 795.28
• IUPAC Name: 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde
• SMILES: C=O.CNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=O)CN(C[O-])CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(C)=O
• InChI: InChI=1S/C29H50N7O13S2.CH2O/c1-20(38)21(33-29(49)22(30-2)4-6-25(41)42)3-5-23(39)31-7-13-50-51-14-8-32-24(40)15-36(19-37)12-10-34(16-26(43)44)9-11-35(17-27(45)46)18-28(47)48;1-2/h21-22,30H,3-19H2,1-2H3,(H,31,39)(H,32,40)(H,33,49)(H,41,42)(H,43,44)(H,45,46)(H,47,48);1H2/q-1;/p-3
• InChIKey: BFFAPNIWVCSBFO-UHFFFAOYSA-K
• XLogP: -7.80
• TPSA: 323.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.89
LogP ≤ 5	-7.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde?

The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde (CID 91497091) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde.

What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde?

The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde is C=O.CNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=O)CN(C[O-])CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(C)=O.

What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde?

The InChIKey is BFFAPNIWVCSBFO-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H50N7O13S2.CH2O/c1-20(38)21(33-29(49)22(30-2)4-6-25(41)42)3-5-23(39)31-7-13-50-51-14-8-32-24(40)15-36(19-37)12-10-34(16-26(43)44)9-11-35(17-27(45)46)18-28(47)48;1-2/h21-22,30H,3-19H2,1-2H3,(H,31,39)(H,32,40)(H,33,49)(H,41,42)(H,43,44)(H,45,46)(H,47,48);1H2/q-1;/p-3.

What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde?

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde has a molecular weight of 795.89 g/mol, XLogP of -7.80, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde is sourced from PubChem (CID 91497091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).