2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

C54H93N9O40 — CID 25066034

About 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid

2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 25066034) has the molecular formula C54H93N9O40 and a molecular weight of 1508.36 g/mol. Its IUPAC name is 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 25066034
• Molecular Formula: C54H93N9O40
• Molecular Weight: 1508.36 g/mol
• Exact Mass: 1507.55
• IUPAC Name: 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCN(CC(=O)O)CC(=O)N(CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C54H93N9O40/c64-22-34(72)51(92)47(88)30(68)13-55-100-26-43(84)96-9-5-62(6-10-97-44(85)27-101-56-14-31(69)48(89)52(93)35(73)23-65)38(76)17-60(20-41(80)81)3-1-59(19-40(78)79)2-4-61(21-42(82)83)18-39(77)63(7-11-98-45(86)28-102-57-15-32(70)49(90)53(94)36(74)24-66)8-12-99-46(87)29-103-58-16-33(71)50(91)54(95)37(75)25-67/h13-16,30-37,47-54,64-75,88-95H,1-12,17-29H2,(H,78,79)(H,80,81)(H,82,83)/b55-13+,56-14+,57-15+,58-16+/t30-,31-,32-,33-,34+,35+,36+,37+,47+,48+,49+,50+,51-,52-,53-,54-/m0/s1
• InChIKey: AMKIFVQMNOICCL-LEAZVXECSA-N
• XLogP: -17.27
• TPSA: 758.40 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 44
• Rotatable Bonds: 60
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.36
LogP ≤ 5	-17.27
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid (CID 25066034) is 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)N(CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCN(CC(=O)O)CC(=O)N(CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is AMKIFVQMNOICCL-LEAZVXECSA-N. The full InChI is InChI=1S/C54H93N9O40/c64-22-34(72)51(92)47(88)30(68)13-55-100-26-43(84)96-9-5-62(6-10-97-44(85)27-101-56-14-31(69)48(89)52(93)35(73)23-65)38(76)17-60(20-41(80)81)3-1-59(19-40(78)79)2-4-61(21-42(82)83)18-39(77)63(7-11-98-45(86)28-102-57-15-32(70)49(90)53(94)36(74)24-66)8-12-99-46(87)29-103-58-16-33(71)50(91)54(95)37(75)25-67/h13-16,30-37,47-54,64-75,88-95H,1-12,17-29H2,(H,78,79)(H,80,81)(H,82,83)/b55-13+,56-14+,57-15+,58-16+/t30-,31-,32-,33-,34+,35+,36+,37+,47+,48+,49+,50+,51-,52-,53-,54-/m0/s1.

What are the key properties of 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1508.36 g/mol, XLogP of -17.27, 60 rotatable bonds, 23 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 25066034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).