4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid

C41H64N4O21 — CID 155428391

IUPAC4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid
SMILESCNC(CCC(=O)NC(CCC(=O)O)C(CCC(=O)O)CC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(O)C=O
InChIInChI=1S/C41H64N4O21/c1-42-39(14-6-28(48)43-27(3-5-32(53)54)25(22-38(65)66)2-4-31(51)52,15-7-29(49)44-40(17-9-33(55)56,18-10-34(57)58)19-11-35(59)60)16-8-30(50)45-41(20-12-36(61)62,21-13-37(63)64)23-26(47)24-46/h24-27,42,47H,2-23H2,1H3,(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeySKVZHPMKKWECHW-UHFFFAOYSA-N
MW948.97 g/mol
LogP0.57
Rot. Bonds40

About 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid

4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid (PubChem CID 155428391) has the molecular formula C41H64N4O21 and a molecular weight of 948.97 g/mol. Its IUPAC name is 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid.

Molecular Properties

Compound Name4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid
PubChem CID155428391
Molecular FormulaC41H64N4O21
Molecular Weight948.97 g/mol
Exact Mass948.41
IUPAC Name4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid
SMILESCNC(CCC(=O)NC(CCC(=O)O)C(CCC(=O)O)CC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(O)C=O
InChIInChI=1S/C41H64N4O21/c1-42-39(14-6-28(48)43-27(3-5-32(53)54)25(22-38(65)66)2-4-31(51)52,15-7-29(49)44-40(17-9-33(55)56,18-10-34(57)58)19-11-35(59)60)16-8-30(50)45-41(20-12-36(61)62,21-13-37(63)64)23-26(47)24-46/h24-27,42,47H,2-23H2,1H3,(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeySKVZHPMKKWECHW-UHFFFAOYSA-N
XLogP0.57
TPSA435.03 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 50.57
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid with MolForge

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Launch Full Analysis

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-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
CID 146988313
4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxoheptan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 163520241
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
CID 118343562
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
4-[[1,7-bis(hydroxyamino)-4-[3-(hydroxyamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
CID 18915907
4-[[4-amino-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]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
[4-amino-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]-7-oxoheptanoyl]-tris(2-carboxyethyl)azanium
CID 140799000
4-(carboxymethyl)-4-(methylamino)octanedioic acid
CID 155261076

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid?
The IUPAC name of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid (CID 155428391) is 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid.
What is the SMILES notation for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid?
The canonical SMILES for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid is CNC(CCC(=O)NC(CCC(=O)O)C(CCC(=O)O)CC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CC(O)C=O.
What is the InChIKey of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid?
The InChIKey is SKVZHPMKKWECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O21/c1-42-39(14-6-28(48)43-27(3-5-32(53)54)25(22-38(65)66)2-4-31(51)52,15-7-29(49)44-40(17-9-33(55)56,18-10-34(57)58)19-11-35(59)60)16-8-30(50)45-41(20-12-36(61)62,21-13-37(63)64)23-26(47)24-46/h24-27,42,47H,2-23H2,1H3,(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid?
4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid has a molecular weight of 948.97 g/mol, XLogP of 0.57, 40 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-5-hydroxy-6-oxohexan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-5-(carboxymethyl)octanedioic acid is sourced from PubChem (CID 155428391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).