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

C29H52N12O5S — CID 118721659

IUPAC(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/m0/s1
InChIKeyCNVNITMLGKDQQY-CMOCDZPBSA-N
MW680.88 g/mol
LogP-1.43
Rot. Bonds23

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

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 118721659) has the molecular formula C29H52N12O5S and a molecular weight of 680.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID118721659
Molecular FormulaC29H52N12O5S
Molecular Weight680.88 g/mol
Exact Mass680.39
IUPAC Name(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/m0/s1
InChIKeyCNVNITMLGKDQQY-CMOCDZPBSA-N
XLogP-1.43
TPSA301.18 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 5-1.43
H-Bond Donors ≤ 59
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-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide 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-Lys-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042186
Glycinamide, D-arginyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]-
CID 9933675
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 118721659) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is CNVNITMLGKDQQY-CMOCDZPBSA-N. The full InChI is InChI=1S/C29H52N12O5S/c1-17(2)16-22(26(46)39-19(9-6-12-36-28(31)32)23(43)27-35-14-15-47-27)41-25(45)21(8-4-5-11-30)40-24(44)20(38-18(3)42)10-7-13-37-29(33)34/h14-15,17,19-22H,4-13,16,30H2,1-3H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)(H4,31,32,36)(H4,33,34,37)/t19-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 680.88 g/mol, XLogP of -1.43, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 118721659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).