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

C28H43N9O6 — CID 143944789

IUPAC2-[(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
SMILESC=C1CNC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)N1
InChIInChI=1S/C28H43N9O6/c1-17-16-33-24(40)19(11-7-13-32-28(30)31)35-25(41)20(10-5-6-12-29)36-26(42)21(14-18-8-3-2-4-9-18)37-27(43)22(34-17)15-23(38)39/h2-4,8-9,19-22,34H,1,5-7,10-16,29H2,(H,33,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)(H4,30,31,32)/t19?,20-,21-,22+/m0/s1
InChIKeySCHJDRKQZLGUKI-GEIYVISESA-N
MW601.71 g/mol
LogP-2.06
Rot. Bonds12

About 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

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 (PubChem CID 143944789) has the molecular formula C28H43N9O6 and a molecular weight of 601.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID143944789
Molecular FormulaC28H43N9O6
Molecular Weight601.71 g/mol
Exact Mass601.33
IUPAC Name2-[(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
SMILESC=C1CNC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)N1
InChIInChI=1S/C28H43N9O6/c1-17-16-33-24(40)19(11-7-13-32-28(30)31)35-25(41)20(10-5-6-12-29)36-26(42)21(14-18-8-3-2-4-9-18)37-27(43)22(34-17)15-23(38)39/h2-4,8-9,19-22,34H,1,5-7,10-16,29H2,(H,33,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)(H4,30,31,32)/t19?,20-,21-,22+/m0/s1
InChIKeySCHJDRKQZLGUKI-GEIYVISESA-N
XLogP-2.06
TPSA256.15 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 5-2.06
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

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-[(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-[(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,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10919651
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-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 160630626
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-[(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-[(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
(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
2-[(2S,5S,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[3-(4-hydroxyphenyl)propanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 101163037
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CNC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)N1.
What is the InChIKey of 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?
The InChIKey is SCHJDRKQZLGUKI-GEIYVISESA-N. The full InChI is InChI=1S/C28H43N9O6/c1-17-16-33-24(40)19(11-7-13-32-28(30)31)35-25(41)20(10-5-6-12-29)36-26(42)21(14-18-8-3-2-4-9-18)37-27(43)22(34-17)15-23(38)39/h2-4,8-9,19-22,34H,1,5-7,10-16,29H2,(H,33,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)(H4,30,31,32)/t19?,20-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.71 g/mol, XLogP of -2.06, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143944789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).