(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid

C23H39N3O3S2 — CID 10412406

IUPAC(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS
InChIInChI=1S/C23H39N3O3S2/c1-4-17(2)21(24-12-8-13-30)16-25-20(15-18-9-6-5-7-10-18)22(27)26-19(23(28)29)11-14-31-3/h5-7,9-10,17,19-21,24-25,30H,4,8,11-16H2,1-3H3,(H,26,27)(H,28,29)/t17?,19-,20-,21+/m0/s1
InChIKeyOKDGSNFZCCWNIF-VAJWBBEOSA-N
MW469.72 g/mol
LogP2.83
Rot. Bonds17

About (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 10412406) has the molecular formula C23H39N3O3S2 and a molecular weight of 469.72 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID10412406
Molecular FormulaC23H39N3O3S2
Molecular Weight469.72 g/mol
Exact Mass469.24
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS
InChIInChI=1S/C23H39N3O3S2/c1-4-17(2)21(24-12-8-13-30)16-25-20(15-18-9-6-5-7-10-18)22(27)26-19(23(28)29)11-14-31-3/h5-7,9-10,17,19-21,24-25,30H,4,8,11-16H2,1-3H3,(H,26,27)(H,28,29)/t17?,19-,20-,21+/m0/s1
InChIKeyOKDGSNFZCCWNIF-VAJWBBEOSA-N
XLogP2.83
TPSA90.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.72
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Penicillin G
CID 5904
Penicillins
CID 2349
Omapatrilat
CID 656629
Thiorphan
CID 3132
Alacepril
CID 71992
Senktide
CID 108147
Benzylpenicilloyl Polylysine
CID 45266800
Gemopatrilat
CID 9886079
Phe-Gly
CID 6992304
Leu-phe
CID 6992310
L-Phenylalanyl-L-alanine
CID 5488196
Val-Phe
CID 6993120

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid (CID 10412406) is (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid is CCC(C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is OKDGSNFZCCWNIF-VAJWBBEOSA-N. The full InChI is InChI=1S/C23H39N3O3S2/c1-4-17(2)21(24-12-8-13-30)16-25-20(15-18-9-6-5-7-10-18)22(27)26-19(23(28)29)11-14-31-3/h5-7,9-10,17,19-21,24-25,30H,4,8,11-16H2,1-3H3,(H,26,27)(H,28,29)/t17?,19-,20-,21+/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 469.72 g/mol, XLogP of 2.83, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(2S)-2-[[(2S)-3-methyl-2-(3-sulfanylpropylamino)pentyl]amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 10412406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).