2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

C29H43N9O8 — CID 142091329

IUPAC2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
SMILESCCC(=O)Nc1cc2cc(c1)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC2
InChIInChI=1S/C29H43N9O8/c1-5-21(39)35-18-10-16-9-17(11-18)25(43)37-24(15(2)3)28(46)38(4)20(7-6-8-32-29(30)31)27(45)34-14-22(40)36-19(12-23(41)42)26(44)33-13-16/h9-11,15,19-20,24H,5-8,12-14H2,1-4H3,(H,33,44)(H,34,45)(H,35,39)(H,36,40)(H,37,43)(H,41,42)(H4,30,31,32)/t19-,20-,24?/m0/s1
InChIKeyRRZXAUMQGHMFQU-ZRENRBBTSA-N
MW645.72 g/mol
LogP-1.62
Rot. Bonds9

About 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid (PubChem CID 142091329) has the molecular formula C29H43N9O8 and a molecular weight of 645.72 g/mol. Its IUPAC name is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
PubChem CID142091329
Molecular FormulaC29H43N9O8
Molecular Weight645.72 g/mol
Exact Mass645.32
IUPAC Name2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid
SMILESCCC(=O)Nc1cc2cc(c1)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC2
InChIInChI=1S/C29H43N9O8/c1-5-21(39)35-18-10-16-9-17(11-18)25(43)37-24(15(2)3)28(46)38(4)20(7-6-8-32-29(30)31)27(45)34-14-22(40)36-19(12-23(41)42)26(44)33-13-16/h9-11,15,19-20,24H,5-8,12-14H2,1-4H3,(H,33,44)(H,34,45)(H,35,39)(H,36,40)(H,37,43)(H,41,42)(H4,30,31,32)/t19-,20-,24?/m0/s1
InChIKeyRRZXAUMQGHMFQU-ZRENRBBTSA-N
XLogP-1.62
TPSA267.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid with MolForge

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Related Compounds

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetamide
CID 54553890
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10603456
octyl 2-[(5S,11S,14R)-11-[3-(diaminomethylideneamino)propyl]-14-ethyl-12-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetate
CID 10258950
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-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(1R,4S,7S,13S,16S,19S)-7-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14-pentaoxo-4-propan-2-yl-20-thia-3,6,9,12,15,22-hexazatricyclo[14.5.2.019,22]tricosan-13-yl]acetic acid
CID 10841441
2-[(4R,7S,13S,16R)-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-16-(3-sulfanylpropanoylamino)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
CID 10462216
2-[(4S,13S,19S,25S)-25-amino-4-carbamoyl-10-(carboxymethyl)-19-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24-heptaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
CID 171361646
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-[3-[(2S,8R,11S)-8-benzyl-3,6,9,12,15-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 102015235
2-[(2S,5S,8S,11S)-5-benzyl-1-deuterio-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 141475491
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,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?
The IUPAC name of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid (CID 142091329) is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?
The canonical SMILES for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid is CCC(=O)Nc1cc2cc(c1)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC2.
What is the InChIKey of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?
The InChIKey is RRZXAUMQGHMFQU-ZRENRBBTSA-N. The full InChI is InChI=1S/C29H43N9O8/c1-5-21(39)35-18-10-16-9-17(11-18)25(43)37-24(15(2)3)28(46)38(4)20(7-6-8-32-29(30)31)27(45)34-14-22(40)36-19(12-23(41)42)26(44)33-13-16/h9-11,15,19-20,24H,5-8,12-14H2,1-4H3,(H,33,44)(H,34,45)(H,35,39)(H,36,40)(H,37,43)(H,41,42)(H4,30,31,32)/t19-,20-,24?/m0/s1.
What are the key properties of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid?
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid has a molecular weight of 645.72 g/mol, XLogP of -1.62, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-12-methyl-4,7,10,13,16-pentaoxo-19-(propanoylamino)-14-propan-2-yl-3,6,9,12,15-pentazabicyclo[15.3.1]henicosa-1(21),17,19-trien-5-yl]acetic acid is sourced from PubChem (CID 142091329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).