4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid

C41H61N3O23 — CID 58003209

IUPAC4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C41H61N3O23/c45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65/h1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDZPNBWBQKJHQRM-UHFFFAOYSA-N
MW963.94 g/mol
LogP2.78
Rot. Bonds41

About 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid

4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid (PubChem CID 58003209) has the molecular formula C41H61N3O23 and a molecular weight of 963.94 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid
PubChem CID58003209
Molecular FormulaC41H61N3O23
Molecular Weight963.94 g/mol
Exact Mass963.37
IUPAC Name4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid
SMILESO=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C41H61N3O23/c45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65/h1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyDZPNBWBQKJHQRM-UHFFFAOYSA-N
XLogP2.78
TPSA454.11 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.94
LogP ≤ 52.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid with MolForge

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Related Compounds

4-(2-Carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]heptanedioic acid
CID 56973043
Ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 58003216
4,4,14,14-Tetrakis(2-carboxyethyl)-9-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-9-nitro-6,12-dioxoheptadecanedioic acid
CID 58402446
4-(2-Carboxyethyl)-4-[5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-8-[[1,5-dicarboxy-3-(carboxymethyl)pentan-3-yl]amino]-5-nitro-2,8-dioxooctyl]heptanedioic acid
CID 59801480
Ditert-butyl 4-[5-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 59801496
4-(2-Carboxyethyl)-4-[[4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]oxy-4-nitro-7-oxoheptanoyl]amino]heptanedioic acid
CID 89606979
4-(2-Carboxyethyl)-4-[[4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-nitro-7-oxooctanoyl]amino]heptanedioic acid
CID 89908541
Ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-(hydroperoxyamino)-5-methyl-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 118490479
9-Amino-12-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-9-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4,4-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6,12-dioxododecanoic acid
CID 118490483
Ditert-butyl 4-[8-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-methyl-5-nitro-2,8-dioxooctyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 118493315
CID 123600025
CID 123600025
4-[[4-[3-[[1-Carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-nitro-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 144534328

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid (CID 58003209) is 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid is O=C(O)CCC(CCC(=O)O)(CCC(=O)O)CC(=O)CCC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
The InChIKey is DZPNBWBQKJHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N3O23/c45-26(25-38(13-4-29(48)49,14-5-30(50)51)15-6-31(52)53)1-22-41(44(66)67,23-2-27(46)42-39(16-7-32(54)55,17-8-33(56)57)18-9-34(58)59)24-3-28(47)43-40(19-10-35(60)61,20-11-36(62)63)21-12-37(64)65/h1-25H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid?
4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid has a molecular weight of 963.94 g/mol, XLogP of 2.78, 41 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[8-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-5-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-5-nitro-2,8-dioxooctyl]heptanedioic acid is sourced from PubChem (CID 58003209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).