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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

C41H62IN3O20 — CID 170405015

IUPAC4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
SMILESCC(CCC(=O)NC(CCC=O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)N(I)C(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C41H62IN3O20/c1-38(15-3-27(47)43-39(14-2-26-46,18-6-30(50)51)19-7-31(52)53,16-4-28(48)44-40(20-8-32(54)55,21-9-33(56)57)22-10-34(58)59)17-5-29(49)45(42)41(23-11-35(60)61,24-12-36(62)63)25-13-37(64)65/h26H,2-25H2,1H3,(H,43,47)(H,44,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyYREPZJLMQUSUBE-UHFFFAOYSA-N
MW1043.85 g/mol
LogP3.86
Rot. Bonds39

About 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid

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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (PubChem CID 170405015) has the molecular formula C41H62IN3O20 and a molecular weight of 1043.85 g/mol. Its IUPAC name is 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.

Molecular Properties

Compound Name4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
PubChem CID170405015
Molecular FormulaC41H62IN3O20
Molecular Weight1043.85 g/mol
Exact Mass1043.30
IUPAC Name4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
SMILESCC(CCC(=O)NC(CCC=O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)N(I)C(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C41H62IN3O20/c1-38(15-3-27(47)43-39(14-2-26-46,18-6-30(50)51)19-7-31(52)53,16-4-28(48)44-40(20-8-32(54)55,21-9-33(56)57)22-10-34(58)59)17-5-29(49)45(42)41(23-11-35(60)61,24-12-36(62)63)25-13-37(64)65/h26H,2-25H2,1H3,(H,43,47)(H,44,48)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyYREPZJLMQUSUBE-UHFFFAOYSA-N
XLogP3.86
TPSA393.98 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.85
LogP ≤ 53.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The IUPAC name of 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid (CID 170405015) is 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid.
What is the SMILES notation for 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The canonical SMILES for 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is CC(CCC(=O)NC(CCC=O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)N(I)C(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
The InChIKey is YREPZJLMQUSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62IN3O20/c1-38(15-3-27(47)43-39(14-2-26-46,18-6-30(50)51)19-7-31(52)53,16-4-28(48)44-40(20-8-32(54)55,21-9-33(56)57)22-10-34(58)59)17-5-29(49)45(42)41(23-11-35(60)61,24-12-36(62)63)25-13-37(64)65/h26H,2-25H2,1H3,(H,43,47)(H,44,48)(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-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid?
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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid has a molecular weight of 1043.85 g/mol, XLogP of 3.86, 39 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-iodoamino]-4-methyl-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid is sourced from PubChem (CID 170405015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).