(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid (PubChem CID 175697819) has the molecular formula C84H134N20O20S3 and a molecular weight of 1840.32 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
PubChem CID	175697819
Molecular Formula	C84H134N20O20S3
Molecular Weight	1840.32 g/mol
Exact Mass	1838.92
IUPAC Name	(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C
InChI	InChI=1S/C84H134N20O20S3/c1-15-47(10)67(103-78(118)60(36-45(6)7)95-71(111)55(22-19-31-89-84(86)87)92-69(109)48(11)91-73(113)63(39-52-40-88-42-90-52)100-82(122)68(49(12)105)104-79(119)64(41-125)101-70(110)54(85)29-32-126-13)81(121)99-58(34-43(2)3)74(114)97-62(38-51-23-25-53(106)26-24-51)76(116)98-61(37-50-20-17-16-18-21-50)75(115)96-59(35-44(4)5)77(117)102-66(46(8)9)80(120)93-56(27-28-65(107)108)72(112)94-57(83(123)124)30-33-127-14/h16-18,20-21,23-26,40,42-49,54-64,66-68,105-106,125H,15,19,22,27-39,41,85H2,1-14H3,(H,88,90)(H,91,113)(H,92,109)(H,93,120)(H,94,112)(H,95,111)(H,96,115)(H,97,114)(H,98,116)(H,99,121)(H,100,122)(H,101,110)(H,102,117)(H,103,118)(H,104,119)(H,107,108)(H,123,124)(H4,86,87,89)/t47-,48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1
InChIKey	GKBVMIBOTMVHBI-WIAZGITASA-N
XLogP	-1.06
TPSA	641.56 Å²
H-Bond Donors	23
H-Bond Acceptors	24
Rotatable Bonds	59
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.32
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid (CID 175697819) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid?

The InChIKey is GKBVMIBOTMVHBI-WIAZGITASA-N. The full InChI is InChI=1S/C84H134N20O20S3/c1-15-47(10)67(103-78(118)60(36-45(6)7)95-71(111)55(22-19-31-89-84(86)87)92-69(109)48(11)91-73(113)63(39-52-40-88-42-90-52)100-82(122)68(49(12)105)104-79(119)64(41-125)101-70(110)54(85)29-32-126-13)81(121)99-58(34-43(2)3)74(114)97-62(38-51-23-25-53(106)26-24-51)76(116)98-61(37-50-20-17-16-18-21-50)75(115)96-59(35-44(4)5)77(117)102-66(46(8)9)80(120)93-56(27-28-65(107)108)72(112)94-57(83(123)124)30-33-127-14/h16-18,20-21,23-26,40,42-49,54-64,66-68,105-106,125H,15,19,22,27-39,41,85H2,1-14H3,(H,88,90)(H,91,113)(H,92,109)(H,93,120)(H,94,112)(H,95,111)(H,96,115)(H,97,114)(H,98,116)(H,99,121)(H,100,122)(H,101,110)(H,102,117)(H,103,118)(H,104,119)(H,107,108)(H,123,124)(H4,86,87,89)/t47-,48-,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175697819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).