2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid

C23H38N14O7 — CID 25136802

IUPAC2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C23H38N14O7/c24-22(25)28-5-1-3-13-19(42)31-9-16(38)33-15(7-18(40)41)20(43)30-8-12-10-37(36-35-12)11-17(39)32-14(21(44)34-13)4-2-6-29-23(26)27/h10,13-15H,1-9,11H2,(H,30,43)(H,31,42)(H,32,39)(H,33,38)(H,34,44)(H,40,41)(H4,24,25,28)(H4,26,27,29)/t13-,14+,15-/m1/s1
InChIKeyRBJZYGQGEGEEEJ-QLFBSQMISA-N
MW622.65 g/mol
LogP-5.94
Rot. Bonds10

About 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid

2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid (PubChem CID 25136802) has the molecular formula C23H38N14O7 and a molecular weight of 622.65 g/mol. Its IUPAC name is 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
PubChem CID25136802
Molecular FormulaC23H38N14O7
Molecular Weight622.65 g/mol
Exact Mass622.30
IUPAC Name2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
SMILESNC(N)=NCCC[C@@H]1NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIInChI=1S/C23H38N14O7/c24-22(25)28-5-1-3-13-19(42)31-9-16(38)33-15(7-18(40)41)20(43)30-8-12-10-37(36-35-12)11-17(39)32-14(21(44)34-13)4-2-6-29-23(26)27/h10,13-15H,1-9,11H2,(H,30,43)(H,31,42)(H,32,39)(H,33,38)(H,34,44)(H,40,41)(H4,24,25,28)(H4,26,27,29)/t13-,14+,15-/m1/s1
InChIKeyRBJZYGQGEGEEEJ-QLFBSQMISA-N
XLogP-5.94
TPSA342.31 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 5-5.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The IUPAC name of 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid (CID 25136802) is 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid.
What is the SMILES notation for 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The canonical SMILES for 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
The InChIKey is RBJZYGQGEGEEEJ-QLFBSQMISA-N. The full InChI is InChI=1S/C23H38N14O7/c24-22(25)28-5-1-3-13-19(42)31-9-16(38)33-15(7-18(40)41)20(43)30-8-12-10-37(36-35-12)11-17(39)32-14(21(44)34-13)4-2-6-29-23(26)27/h10,13-15H,1-9,11H2,(H,30,43)(H,31,42)(H,32,39)(H,33,38)(H,34,44)(H,40,41)(H4,24,25,28)(H4,26,27,29)/t13-,14+,15-/m1/s1.
What are the key properties of 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid?
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid has a molecular weight of 622.65 g/mol, XLogP of -5.94, 10 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid is sourced from PubChem (CID 25136802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).