2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid

C52H93N9O34 — CID 11542740

IUPAC2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid
SMILESCC1(N(CC(=O)O)CC(=O)O)CN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)CCN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)C1
InChIInChI=1S/C52H93N9O34/c1-52(61(16-32(72)73)17-33(74)75)22-59(24(50(92)93)2-4-30(70)57(10-6-53-46(88)42(84)38(80)34(76)26(66)18-62)11-7-54-47(89)43(85)39(81)35(77)27(67)19-63)14-15-60(23-52)25(51(94)95)3-5-31(71)58(12-8-55-48(90)44(86)40(82)36(78)28(68)20-64)13-9-56-49(91)45(87)41(83)37(79)29(69)21-65/h24-29,34-45,62-69,76-87H,2-23H2,1H3,(H,53,88)(H,54,89)(H,55,90)(H,56,91)(H,72,73)(H,74,75)(H,92,93)(H,94,95)
InChIKeyPPKXGJUOVXLPHL-UHFFFAOYSA-N
MW1388.34 g/mol
LogP-17.83
Rot. Bonds47

About 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid

2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid (PubChem CID 11542740) has the molecular formula C52H93N9O34 and a molecular weight of 1388.34 g/mol. Its IUPAC name is 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid
PubChem CID11542740
Molecular FormulaC52H93N9O34
Molecular Weight1388.34 g/mol
Exact Mass1387.58
IUPAC Name2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid
SMILESCC1(N(CC(=O)O)CC(=O)O)CN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)CCN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)C1
InChIInChI=1S/C52H93N9O34/c1-52(61(16-32(72)73)17-33(74)75)22-59(24(50(92)93)2-4-30(70)57(10-6-53-46(88)42(84)38(80)34(76)26(66)18-62)11-7-54-47(89)43(85)39(81)35(77)27(67)19-63)14-15-60(23-52)25(51(94)95)3-5-31(71)58(12-8-55-48(90)44(86)40(82)36(78)28(68)20-64)13-9-56-49(91)45(87)41(83)37(79)29(69)21-65/h24-29,34-45,62-69,76-87H,2-23H2,1H3,(H,53,88)(H,54,89)(H,55,90)(H,56,91)(H,72,73)(H,74,75)(H,92,93)(H,94,95)
InChIKeyPPKXGJUOVXLPHL-UHFFFAOYSA-N
XLogP-17.83
TPSA720.54 Ų
H-Bond Donors28
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.34
LogP ≤ 5-17.83
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1033

Analyze 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid (CID 11542740) is 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid is CC1(N(CC(=O)O)CC(=O)O)CN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)CCN(C(CCC(=O)N(CCNC(=O)C(O)C(O)C(O)C(O)CO)CCNC(=O)C(O)C(O)C(O)C(O)CO)C(=O)O)C1.
What is the InChIKey of 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is PPKXGJUOVXLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H93N9O34/c1-52(61(16-32(72)73)17-33(74)75)22-59(24(50(92)93)2-4-30(70)57(10-6-53-46(88)42(84)38(80)34(76)26(66)18-62)11-7-54-47(89)43(85)39(81)35(77)27(67)19-63)14-15-60(23-52)25(51(94)95)3-5-31(71)58(12-8-55-48(90)44(86)40(82)36(78)28(68)20-64)13-9-56-49(91)45(87)41(83)37(79)29(69)21-65/h24-29,34-45,62-69,76-87H,2-23H2,1H3,(H,53,88)(H,54,89)(H,55,90)(H,56,91)(H,72,73)(H,74,75)(H,92,93)(H,94,95).
What are the key properties of 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid?
2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 1388.34 g/mol, XLogP of -17.83, 47 rotatable bonds, 28 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(carboxymethyl)amino]-4-[4-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-1-carboxy-4-oxobutyl]-6-methyl-1,4-diazepan-1-yl]-5-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11542740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).