2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid

C63H61N9O14 — CID 126725974

IUPAC2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid
SMILESCC(=O)Cn1c2ccccc2c2cc(-c3cc(CN(COC=O)CC(=O)O)nc(CN(CCc4ccc(N)cc4)Cc4cc(-c5ccc6c(c5)c5ccccc5n6CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(COC=O)CC(=O)O)n4)c3)ccc21
InChIInChI=1S/C63H61N9O14/c1-40(75)26-71-55-8-4-2-6-51(55)53-24-42(12-16-57(53)71)44-20-47(65-49(22-44)29-68(32-60(77)78)36-85-38-73)27-67(19-18-41-10-14-46(64)15-11-41)28-48-21-45(23-50(66-48)30-69(33-61(79)80)37-86-39-74)43-13-17-58-54(25-43)52-7-3-5-9-56(52)72(58)31-59(76)70(34-62(81)82)35-63(83)84/h2-17,20-25,38-39H,18-19,26-37,64H2,1H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCQBOTHUKQJQVFZ-UHFFFAOYSA-N
MW1168.23 g/mol
LogP6.47
Rot. Bonds31

About 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid

2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid (PubChem CID 126725974) has the molecular formula C63H61N9O14 and a molecular weight of 1168.23 g/mol. Its IUPAC name is 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid
PubChem CID126725974
Molecular FormulaC63H61N9O14
Molecular Weight1168.23 g/mol
Exact Mass1167.43
IUPAC Name2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid
SMILESCC(=O)Cn1c2ccccc2c2cc(-c3cc(CN(COC=O)CC(=O)O)nc(CN(CCc4ccc(N)cc4)Cc4cc(-c5ccc6c(c5)c5ccccc5n6CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(COC=O)CC(=O)O)n4)c3)ccc21
InChIInChI=1S/C63H61N9O14/c1-40(75)26-71-55-8-4-2-6-51(55)53-24-42(12-16-57(53)71)44-20-47(65-49(22-44)29-68(32-60(77)78)36-85-38-73)27-67(19-18-41-10-14-46(64)15-11-41)28-48-21-45(23-50(66-48)30-69(33-61(79)80)37-86-39-74)43-13-17-58-54(25-43)52-7-3-5-9-56(52)72(58)31-59(76)70(34-62(81)82)35-63(83)84/h2-17,20-25,38-39H,18-19,26-37,64H2,1H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCQBOTHUKQJQVFZ-UHFFFAOYSA-N
XLogP6.47
TPSA310.56 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.23
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid (CID 126725974) is 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid is CC(=O)Cn1c2ccccc2c2cc(-c3cc(CN(COC=O)CC(=O)O)nc(CN(CCc4ccc(N)cc4)Cc4cc(-c5ccc6c(c5)c5ccccc5n6CC(=O)N(CC(=O)O)CC(=O)O)cc(CN(COC=O)CC(=O)O)n4)c3)ccc21.
What is the InChIKey of 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid?
The InChIKey is CQBOTHUKQJQVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61N9O14/c1-40(75)26-71-55-8-4-2-6-51(55)53-24-42(12-16-57(53)71)44-20-47(65-49(22-44)29-68(32-60(77)78)36-85-38-73)27-67(19-18-41-10-14-46(64)15-11-41)28-48-21-45(23-50(66-48)30-69(33-61(79)80)37-86-39-74)43-13-17-58-54(25-43)52-7-3-5-9-56(52)72(58)31-59(76)70(34-62(81)82)35-63(83)84/h2-17,20-25,38-39H,18-19,26-37,64H2,1H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84).
What are the key properties of 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid?
2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid has a molecular weight of 1168.23 g/mol, XLogP of 6.47, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(4-aminophenyl)ethyl-[[4-[9-[2-[bis(carboxymethyl)amino]-2-oxoethyl]carbazol-3-yl]-6-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-pyridinyl]methyl]amino]methyl]-4-[9-(2-oxopropyl)carbazol-3-yl]-2-pyridinyl]methyl-(formyloxymethyl)amino]acetic acid is sourced from PubChem (CID 126725974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).