1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea

C26H46N12O2S2 — CID 122203593

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C26H46N12O2S2/c1-17-19(41-23(29)35-17)11-9-15-31-21(27)37-25(39)33-13-7-5-3-4-6-8-14-34-26(40)38-22(28)32-16-10-12-20-18(2)36-24(30)42-20/h3-16H2,1-2H3,(H2,29,35)(H2,30,36)(H4,27,31,33,37,39)(H4,28,32,34,38,40)
InChIKeyOHKDIBSVLBBMSR-UHFFFAOYSA-N
MW622.87 g/mol
LogP2.51
Rot. Bonds17

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea (PubChem CID 122203593) has the molecular formula C26H46N12O2S2 and a molecular weight of 622.87 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea
PubChem CID122203593
Molecular FormulaC26H46N12O2S2
Molecular Weight622.87 g/mol
Exact Mass622.33
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C
InChIInChI=1S/C26H46N12O2S2/c1-17-19(41-23(29)35-17)11-9-15-31-21(27)37-25(39)33-13-7-5-3-4-6-8-14-34-26(40)38-22(28)32-16-10-12-20-18(2)36-24(30)42-20/h3-16H2,1-2H3,(H2,29,35)(H2,30,36)(H4,27,31,33,37,39)(H4,28,32,34,38,40)
InChIKeyOHKDIBSVLBBMSR-UHFFFAOYSA-N
XLogP2.51
TPSA236.84 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.87
LogP ≤ 52.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea (CID 122203593) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCNC(=O)N/C(N)=N/CCCc1sc(N)nc1C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea?
The InChIKey is OHKDIBSVLBBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N12O2S2/c1-17-19(41-23(29)35-17)11-9-15-31-21(27)37-25(39)33-13-7-5-3-4-6-8-14-34-26(40)38-22(28)32-16-10-12-20-18(2)36-24(30)42-20/h3-16H2,1-2H3,(H2,29,35)(H2,30,36)(H4,27,31,33,37,39)(H4,28,32,34,38,40).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea has a molecular weight of 622.87 g/mol, XLogP of 2.51, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]carbamoylamino]octyl]urea is sourced from PubChem (CID 122203593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).