S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate

C22H29N5O4S — CID 167000865

IUPACS-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)SC(C)C
InChIInChI=1S/C22H29N5O4S/c1-13(2)32-22(31)18(8-7-15(28)10-23)27-21(30)19(26-20(29)11-24)9-14-12-25-17-6-4-3-5-16(14)17/h3-6,10,12-13,18-19,23,25H,7-9,11,24H2,1-2H3,(H,26,29)(H,27,30)/b23-10+/t18-,19-/m0/s1
InChIKeyJHVFTSLOFVYNLQ-UKEHVSJJSA-N
MW459.57 g/mol
LogP1.31
Rot. Bonds12

About S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate

S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate (PubChem CID 167000865) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate.

Molecular Properties

Compound NameS-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
PubChem CID167000865
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameS-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)SC(C)C
InChIInChI=1S/C22H29N5O4S/c1-13(2)32-22(31)18(8-7-15(28)10-23)27-21(30)19(26-20(29)11-24)9-14-12-25-17-6-4-3-5-16(14)17/h3-6,10,12-13,18-19,23,25H,7-9,11,24H2,1-2H3,(H,26,29)(H,27,30)/b23-10+/t18-,19-/m0/s1
InChIKeyJHVFTSLOFVYNLQ-UKEHVSJJSA-N
XLogP1.31
TPSA158.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate
CID 167000393
S-propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(oxetan-3-ylamino)propanoyl]amino]-5-oxohexanethioate
CID 167000660
(2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-5-oxo-N-phenylhexanamide
CID 167000170
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylbutanoate
CID 167000110
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
(2S)-2-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxo-N-phenylhexanamide
CID 167000494
(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-N-(4-methylphenyl)-5-oxohexanamide
CID 167000363
cyclohexyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-phenylpropanoate
CID 167000639
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 18491439
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167000153

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate?
The IUPAC name of S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate (CID 167000865) is S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate.
What is the SMILES notation for S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate?
The canonical SMILES for S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate?
The InChIKey is JHVFTSLOFVYNLQ-UKEHVSJJSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-13(2)32-22(31)18(8-7-15(28)10-23)27-21(30)19(26-20(29)11-24)9-14-12-25-17-6-4-3-5-16(14)17/h3-6,10,12-13,18-19,23,25H,7-9,11,24H2,1-2H3,(H,26,29)(H,27,30)/b23-10+/t18-,19-/m0/s1.
What are the key properties of S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate?
S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate has a molecular weight of 459.57 g/mol, XLogP of 1.31, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanethioate is sourced from PubChem (CID 167000865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).