(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

C28H48N10O6S — CID 127042186

IUPAC(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1
InChIKeyPFSNIQDNVQKULM-ANULTFPQSA-N
MW652.82 g/mol
LogP-1.22
Rot. Bonds22

About (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 127042186) has the molecular formula C28H48N10O6S and a molecular weight of 652.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID127042186
Molecular FormulaC28H48N10O6S
Molecular Weight652.82 g/mol
Exact Mass652.35
IUPAC Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1
InChIKeyPFSNIQDNVQKULM-ANULTFPQSA-N
XLogP-1.22
TPSA279.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 5-1.22
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'}

Analyze (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide with MolForge

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Related Compounds

Ac-Lys-Gln-Leu-Arg-thiazol-2-yl
CID 118721642
Ac-Arg-Gln-Leu-Arg-thiazol-2-yl
CID 118721647
Ac-Ser-Gln-Leu-Arg-thiazol-2-yl
CID 118721648
Ac-Lys-Arg-Leu-Arg-thiazol-2-yl
CID 118721649
Ac-Ser-Arg-Leu-Arg-thiazol-2-yl
CID 118721656
Ac-Thr-Lys-Leu-Arg-thiazol-2-yl
CID 118721657
Ac-Arg-Lys-Leu-Arg-thiazol-2-yl
CID 118721659
Glycinamide, D-arginyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]-
CID 9933675
(6S,8aS)-2-(3-cyclohexylpropanoyl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338606
2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376514
2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376700
2-[(S)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (CID 127042186) is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is PFSNIQDNVQKULM-ANULTFPQSA-N. The full InChI is InChI=1S/C28H48N10O6S/c1-16(2)15-21(26(44)36-18(8-6-12-34-28(31)32)23(41)27-33-13-14-45-27)38-25(43)20(9-10-22(30)40)37-24(42)19(35-17(3)39)7-4-5-11-29/h13-14,16,18-21H,4-12,15,29H2,1-3H3,(H2,30,40)(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H4,31,32,34)/t18-,19+,20+,21+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 652.82 g/mol, XLogP of -1.22, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 127042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).