(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

C22H40N10O6 — CID 11613568

IUPAC(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
SMILESC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C22H40N10O6/c1-11-18(35)31-14(7-5-9-28-22(25)26)21(38)30-12(2)19(36)32-15(17(24)34)10-16(33)27-8-4-3-6-13(23)20(37)29-11/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,27,33)(H,29,37)(H,30,38)(H,31,35)(H,32,36)(H4,25,26,28)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUOBDNBMMALJPJW-YTFOTSKYSA-N
MW540.63 g/mol
LogP-4.48
Rot. Bonds5

About (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide

(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide (PubChem CID 11613568) has the molecular formula C22H40N10O6 and a molecular weight of 540.63 g/mol. Its IUPAC name is (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
PubChem CID11613568
Molecular FormulaC22H40N10O6
Molecular Weight540.63 g/mol
Exact Mass540.31
IUPAC Name(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
SMILESC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C22H40N10O6/c1-11-18(35)31-14(7-5-9-28-22(25)26)21(38)30-12(2)19(36)32-15(17(24)34)10-16(33)27-8-4-3-6-13(23)20(37)29-11/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,27,33)(H,29,37)(H,30,38)(H,31,35)(H,32,36)(H4,25,26,28)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyUOBDNBMMALJPJW-YTFOTSKYSA-N
XLogP-4.48
TPSA279.01 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 5-4.48
H-Bond Donors ≤ 59
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'}

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Related Compounds

(2S,8S,11S,19S)-19-acetamido-N-[(2S,5S,8S)-11-[[(2S,5S,8S)-11-carbamoyl-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]carbamoyl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide
CID 177398020
(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
CID 10791012
(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S,47S,50S,56S)-40-amino-4,34,56-tris[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-19-(2,2-dimethylpropyl)-22,28-bis(hydroxymethyl)-37,59,59-trimethyl-3,6,12,18,21,24,27,30,33,36,39,45,49,55,58-pentadecaoxo-60,61-dithia-2,5,11,17,20,23,26,29,32,35,38,44,48,54,57-pentadecazapentacyclo[29.27.4.07,11.013,17.050,54]dohexacontane-47-carboxamide
CID 171034368
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
(6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 137409752
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-amino-10-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-19,22-bis(hydroxymethyl)-7-methyl-13,25-bis(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
CID 131698068
(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,16,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxamide
CID 88590670
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277
(3S,6S,9S,20S)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,15-pentazacycloicosane-20-carboxamide
CID 11136466
2-[3-[(2S,5S,8R,13S)-5-ethyl-8,13-dimethyl-13-(3-methyl-2-oxobutyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-2-yl]propyl]guanidine
CID 158184298
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?
The IUPAC name of (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide (CID 11613568) is (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide.
What is the SMILES notation for (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?
The canonical SMILES for (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide is C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?
The InChIKey is UOBDNBMMALJPJW-YTFOTSKYSA-N. The full InChI is InChI=1S/C22H40N10O6/c1-11-18(35)31-14(7-5-9-28-22(25)26)21(38)30-12(2)19(36)32-15(17(24)34)10-16(33)27-8-4-3-6-13(23)20(37)29-11/h11-15H,3-10,23H2,1-2H3,(H2,24,34)(H,27,33)(H,29,37)(H,30,38)(H,31,35)(H,32,36)(H4,25,26,28)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide?
(2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide has a molecular weight of 540.63 g/mol, XLogP of -4.48, 5 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,19S)-19-amino-5-[3-(diaminomethylideneamino)propyl]-2,8-dimethyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carboxamide is sourced from PubChem (CID 11613568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).