S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate

C18H26N8O4S2 — CID 87745263

IUPACS-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
SMILESNCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)SSC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C18H26N8O4S2/c19-3-1-15(27)25-13(5-11-7-21-9-23-11)17(29)31-32-18(30)14(26-16(28)2-4-20)6-12-8-22-10-24-12/h7-10,13-14H,1-6,19-20H2,(H,21,23)(H,22,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyOAOXVBKSQJWOSA-KBPBESRZSA-N
MW482.59 g/mol
LogP-0.98
Rot. Bonds12

About S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate

S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate (PubChem CID 87745263) has the molecular formula C18H26N8O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate.

Molecular Properties

Compound NameS-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
PubChem CID87745263
Molecular FormulaC18H26N8O4S2
Molecular Weight482.59 g/mol
Exact Mass482.15
IUPAC NameS-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
SMILESNCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)SSC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN
InChIInChI=1S/C18H26N8O4S2/c19-3-1-15(27)25-13(5-11-7-21-9-23-11)17(29)31-32-18(30)14(26-16(28)2-4-20)6-12-8-22-10-24-12/h7-10,13-14H,1-6,19-20H2,(H,21,23)(H,22,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1
InChIKeyOAOXVBKSQJWOSA-KBPBESRZSA-N
XLogP-0.98
TPSA201.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]propanamide
CID 53261870
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 175324960
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 140787071
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894486
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The IUPAC name of S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate (CID 87745263) is S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate.
What is the SMILES notation for S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The canonical SMILES for S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate is NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)SSC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN.
What is the InChIKey of S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The InChIKey is OAOXVBKSQJWOSA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N8O4S2/c19-3-1-15(27)25-13(5-11-7-21-9-23-11)17(29)31-32-18(30)14(26-16(28)2-4-20)6-12-8-22-10-24-12/h7-10,13-14H,1-6,19-20H2,(H,21,23)(H,22,24)(H,25,27)(H,26,28)/t13-,14-/m0/s1.
What are the key properties of S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate has a molecular weight of 482.59 g/mol, XLogP of -0.98, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate is sourced from PubChem (CID 87745263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).