2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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

C23H38N12O7 — CID 25136801

IUPAC2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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
SMILESNCCCC[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/C23H38N12O7/c24-6-2-1-4-15-22(42)32-14(5-3-7-27-23(25)26)20(40)29-10-17(36)31-16(8-19(38)39)21(41)28-9-13-11-35(34-33-13)12-18(37)30-15/h11,14-16H,1-10,12,24H2,(H,28,41)(H,29,40)(H,30,37)(H,31,36)(H,32,42)(H,38,39)(H4,25,26,27)/t14-,15+,16-/m1/s1
InChIKeyFOUINCWEPLMKBI-OWCLPIDISA-N
MW594.63 g/mol
LogP-4.86
Rot. Bonds10

About 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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 25136801) has the molecular formula C23H38N12O7 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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 CID25136801
Molecular FormulaC23H38N12O7
Molecular Weight594.63 g/mol
Exact Mass594.30
IUPAC Name2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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
SMILESNCCCC[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/C23H38N12O7/c24-6-2-1-4-15-22(42)32-14(5-3-7-27-23(25)26)20(40)29-10-17(36)31-16(8-19(38)39)21(41)28-9-13-11-35(34-33-13)12-18(37)30-15/h11,14-16H,1-10,12,24H2,(H,28,41)(H,29,40)(H,30,37)(H,31,36)(H,32,42)(H,38,39)(H4,25,26,27)/t14-,15+,16-/m1/s1
InChIKeyFOUINCWEPLMKBI-OWCLPIDISA-N
XLogP-4.86
TPSA303.93 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 5-4.86
H-Bond Donors ≤ 59
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'}

Analyze 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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 with MolForge

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Related Compounds

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
2-[(5S,8R,14R)-5-(carboxymethyl)-8-[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 25136799
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(2R,5S,8S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-15-methylidene-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 143944789
2-[(2S,5S,11S,14S)-2-(4-aminobutyl)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12-tetraoxo-1,4,7,10,13,16,17-heptazabicyclo[13.2.1]octadeca-15(18),16-dien-11-yl]acetic acid
CID 59798667
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(9S,12S,15S,18S,24S,27S,30S,33S)-9-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-30-benzyl-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-27-[(1R)-1-hydroxyethyl]-12,33-dimethyl-7,10,13,16,19,22,25,28,31,34-decaoxo-1,8,11,14,17,20,23,26,29,32,35,38,39-tridecazabicyclo[35.2.1]tetraconta-37(40),38-dien-24-yl]acetic acid
CID 42612447
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
2-[(3R,6S,12S,18S,21R,24S)-24-(4-aminobutyl)-6-benzyl-3-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-5,8,11,14,17,20,23,26-octaoxo-9,21-bis(sulfanylmethyl)-1-thia-4,7,10,13,16,19,22,25-octazacycloheptacos-12-yl]acetic acid
CID 88918670
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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 25136801) is 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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 NCCCC[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-(4-aminobutyl)-8-[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 FOUINCWEPLMKBI-OWCLPIDISA-N. The full InChI is InChI=1S/C23H38N12O7/c24-6-2-1-4-15-22(42)32-14(5-3-7-27-23(25)26)20(40)29-10-17(36)31-16(8-19(38)39)21(41)28-9-13-11-35(34-33-13)12-18(37)30-15/h11,14-16H,1-10,12,24H2,(H,28,41)(H,29,40)(H,30,37)(H,31,36)(H,32,42)(H,38,39)(H4,25,26,27)/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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-(4-aminobutyl)-8-[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 594.63 g/mol, XLogP of -4.86, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8R,14R)-5-(4-aminobutyl)-8-[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 25136801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).