cyclo[Ala-Lys-Lys-Arg-D-Pro]

C26H48N10O5 — CID 9851234

IUPAC2-[3-[(3S,6S,9S,12S,15R)-6,9-bis(4-aminobutyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]propyl]guanidine

SMILESC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CCCN=C(N)N)CCCCN)CCCCN

InChIInChI=1S/C26H48N10O5/c1-16-21(37)33-17(8-2-4-12-27)22(38)34-18(9-3-5-13-28)23(39)35-19(10-6-14-31-26(29)30)25(41)36-15-7-11-20(36)24(40)32-16/h16-20H,2-15,27-28H2,1H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H4,29,30,31)/t16-,17-,18-,19-,20+/m0/s1

InChIKeyQFNKBJOQENURER-VYJAJWGXSA-N

MW580.70 g/mol

LogP-2.60

Rot. Bonds12

About cyclo[Ala-Lys-Lys-Arg-D-Pro]

cyclo[Ala-Lys-Lys-Arg-D-Pro] (PubChem CID 9851234) has the molecular formula C26H48N10O5 and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9S,12S,15R)-6,9-bis(4-aminobutyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]propyl]guanidine.

Molecular Properties

Compound Name	cyclo[Ala-Lys-Lys-Arg-D-Pro]
PubChem CID	9851234
Molecular Formula	C26H48N10O5
Molecular Weight	580.70 g/mol
Exact Mass	580.38
IUPAC Name	2-[3-[(3S,6S,9S,12S,15R)-6,9-bis(4-aminobutyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]propyl]guanidine
SMILES	C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CCCN=C(N)N)CCCCN)CCCCN
InChI	InChI=1S/C26H48N10O5/c1-16-21(37)33-17(8-2-4-12-27)22(38)34-18(9-3-5-13-28)23(39)35-19(10-6-14-31-26(29)30)25(41)36-15-7-11-20(36)24(40)32-16/h16-20H,2-15,27-28H2,1H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H4,29,30,31)/t16-,17-,18-,19-,20+/m0/s1
InChIKey	QFNKBJOQENURER-VYJAJWGXSA-N
XLogP	-2.60
TPSA	253.00 Å²
H-Bond Donors	8
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	41
Complexity	942

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of cyclo[Ala-Lys-Lys-Arg-D-Pro]?

The IUPAC name of cyclo[Ala-Lys-Lys-Arg-D-Pro] (CID 9851234) is 2-[3-[(3S,6S,9S,12S,15R)-6,9-bis(4-aminobutyl)-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]propyl]guanidine.

What is the SMILES notation for cyclo[Ala-Lys-Lys-Arg-D-Pro]?

The canonical SMILES for cyclo[Ala-Lys-Lys-Arg-D-Pro] is C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1)CCCN=C(N)N)CCCCN)CCCCN.

What is the InChIKey of cyclo[Ala-Lys-Lys-Arg-D-Pro]?

The InChIKey is QFNKBJOQENURER-VYJAJWGXSA-N. The full InChI is InChI=1S/C26H48N10O5/c1-16-21(37)33-17(8-2-4-12-27)22(38)34-18(9-3-5-13-28)23(39)35-19(10-6-14-31-26(29)30)25(41)36-15-7-11-20(36)24(40)32-16/h16-20H,2-15,27-28H2,1H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H4,29,30,31)/t16-,17-,18-,19-,20+/m0/s1.

What are the key properties of cyclo[Ala-Lys-Lys-Arg-D-Pro]?

cyclo[Ala-Lys-Lys-Arg-D-Pro] has a molecular weight of 580.70 g/mol, XLogP of -2.60, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclo[Ala-Lys-Lys-Arg-D-Pro] is sourced from PubChem (CID 9851234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).