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

C21H31N11O9 — CID 25136799

IUPAC2-[(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
SMILESNC(N)=NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C21H31N11O9/c22-21(23)24-3-1-2-11-18(39)26-7-14(33)27-12(4-16(35)36)19(40)25-6-10-8-32(31-30-10)9-15(34)28-13(5-17(37)38)20(41)29-11/h8,11-13H,1-7,9H2,(H,25,40)(H,26,39)(H,27,33)(H,28,34)(H,29,41)(H,35,36)(H,37,38)(H4,22,23,24)/t11-,12-,13+/m1/s1
InChIKeyCFZCVZSDZBJYST-UPJWGTAASA-N
MW581.55 g/mol
LogP-5.52
Rot. Bonds8

About 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

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 (PubChem CID 25136799) has the molecular formula C21H31N11O9 and a molecular weight of 581.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID25136799
Molecular FormulaC21H31N11O9
Molecular Weight581.55 g/mol
Exact Mass581.23
IUPAC Name2-[(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
SMILESNC(N)=NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIInChI=1S/C21H31N11O9/c22-21(23)24-3-1-2-11-18(39)26-7-14(33)27-12(4-16(35)36)19(40)25-6-10-8-32(31-30-10)9-15(34)28-13(5-17(37)38)20(41)29-11/h8,11-13H,1-7,9H2,(H,25,40)(H,26,39)(H,27,33)(H,28,34)(H,29,41)(H,35,36)(H,37,38)(H4,22,23,24)/t11-,12-,13+/m1/s1
InChIKeyCFZCVZSDZBJYST-UPJWGTAASA-N
XLogP-5.52
TPSA315.21 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 5-5.52
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-(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 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-(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
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-[(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-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
2-[(1S,4S,10S,13S)-14-(2-azidoethyl)-10-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetic acid
CID 44552442
2-[(2R,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 172635997
2-[(12R,18R)-12-[3-(diaminomethylideneamino)propyl]-10,13,16,19-tetraoxo-3,7,23-trithia-11,14,17,20,25,26,27-heptazatetracyclo[20.2.1.12,5.16,9]heptacosa-1(24),2(27),4,6(26),8,22(25)-hexaen-18-yl]acetic acid
CID 67892211
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)Cn2cc(nn2)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O.
What is the InChIKey of 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?
The InChIKey is CFZCVZSDZBJYST-UPJWGTAASA-N. The full InChI is InChI=1S/C21H31N11O9/c22-21(23)24-3-1-2-11-18(39)26-7-14(33)27-12(4-16(35)36)19(40)25-6-10-8-32(31-30-10)9-15(34)28-13(5-17(37)38)20(41)29-11/h8,11-13H,1-7,9H2,(H,25,40)(H,26,39)(H,27,33)(H,28,34)(H,29,41)(H,35,36)(H,37,38)(H4,22,23,24)/t11-,12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.55 g/mol, XLogP of -5.52, 8 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-(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 is sourced from PubChem (CID 25136799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).