3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid

C26H20N4O4 — CID 59121588

IUPAC3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid
SMILESO=C(O)CC[C@H]1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1
InChIInChI=1S/C26H20N4O4/c31-17(32)9-8-13-11-30-23-12(10-27-13)4-3-6-15(23)19-21-20(25(33)29-26(21)34)18-14-5-1-2-7-16(14)28-22(18)24(19)30/h1-7,13,27-28H,8-11H2,(H,31,32)(H,29,33,34)/t13-/m0/s1
InChIKeyJLXVLBSQJLTBRF-ZDUSSCGKSA-N
MW452.47 g/mol
LogP3.65
Rot. Bonds3

About 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid

3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid (PubChem CID 59121588) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid.

Molecular Properties

Compound Name3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid
PubChem CID59121588
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid
SMILESO=C(O)CC[C@H]1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1
InChIInChI=1S/C26H20N4O4/c31-17(32)9-8-13-11-30-23-12(10-27-13)4-3-6-15(23)19-21-20(25(33)29-26(21)34)18-14-5-1-2-7-16(14)28-22(18)24(19)30/h1-7,13,27-28H,8-11H2,(H,31,32)(H,29,33,34)/t13-/m0/s1
InChIKeyJLXVLBSQJLTBRF-ZDUSSCGKSA-N
XLogP3.65
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid with MolForge

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Related Compounds

1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
CID 5330644
[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride
CID 157472982
24-[(2S)-2-aminopropanoyl]-25-methyl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione;hydrochloride
CID 10164052
formamide;24-(pyrrolidin-1-ylmethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione;hydroiodide
CID 142070217
(2S)-1-[(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaen-24-yl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162322483
7-fluoro-24-(methylaminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione;hydrochloride
CID 5330702
tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 90898927
8-bromo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
CID 5330670
(13,15-dioxo-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaen-7-yl)methyl 2-aminoacetate;hydrochloride
CID 162336280
14-methyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765479
6-chloro-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 58936699
7-bromo-3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 58936669

Frequently Asked Questions

What is the IUPAC name of 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid?
The IUPAC name of 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid (CID 59121588) is 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid.
What is the SMILES notation for 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid?
The canonical SMILES for 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid is O=C(O)CC[C@H]1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1.
What is the InChIKey of 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid?
The InChIKey is JLXVLBSQJLTBRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-17(32)9-8-13-11-30-23-12(10-27-13)4-3-6-15(23)19-21-20(25(33)29-26(21)34)18-14-5-1-2-7-16(14)28-22(18)24(19)30/h1-7,13,27-28H,8-11H2,(H,31,32)(H,29,33,34)/t13-/m0/s1.
What are the key properties of 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid?
3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid has a molecular weight of 452.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(25S)-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-25-yl]propanoic acid is sourced from PubChem (CID 59121588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).