(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54289109) has the molecular formula C71H114N24O20S2 and a molecular weight of 1687.97 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID	54289109
Molecular Formula	C71H114N24O20S2
Molecular Weight	1687.97 g/mol
Exact Mass	1686.81
IUPAC Name	(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILES	[H]/N=C(\N)NCCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)CC
InChI	InChI=1S/C71H114N24O20S2/c1-6-36(3)55(94-60(107)44(17-12-24-80-70(75)76)86-53(101)30-82-52(100)29-83-59(106)46(27-40-19-21-42(99)22-20-40)88-57(104)38(5)84-65(112)50(34-116)92-64(111)49(33-98)91-58(105)43(72)32-97)67(114)90-48(28-54(102)103)63(110)87-45(18-13-25-81-71(77)78)61(108)95-56(37(4)7-2)68(115)93-51(35-117)66(113)89-47(26-39-14-9-8-10-15-39)62(109)85-41(31-96)16-11-23-79-69(73)74/h8-10,14-15,19-22,31,36-38,41,43-51,55-56,97-99,116-117H,6-7,11-13,16-18,23-30,32-35,72H2,1-5H3,(H,82,100)(H,83,106)(H,84,112)(H,85,109)(H,86,101)(H,87,110)(H,88,104)(H,89,113)(H,90,114)(H,91,105)(H,92,111)(H,93,115)(H,94,107)(H,95,108)(H,102,103)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t36-,37-,38+,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55?,56-/m0/s1
InChIKey	PBGYSASIYSTIEC-GEYRVBJNSA-N
XLogP	-9.03
TPSA	734.18 Å²
H-Bond Donors	30
H-Bond Acceptors	25
Rotatable Bonds	55
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.97
LogP ≤ 5	-9.03
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 54289109) is (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(=O)O)NC(=O)C(NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PBGYSASIYSTIEC-GEYRVBJNSA-N. The full InChI is InChI=1S/C71H114N24O20S2/c1-6-36(3)55(94-60(107)44(17-12-24-80-70(75)76)86-53(101)30-82-52(100)29-83-59(106)46(27-40-19-21-42(99)22-20-40)88-57(104)38(5)84-65(112)50(34-116)92-64(111)49(33-98)91-58(105)43(72)32-97)67(114)90-48(28-54(102)103)63(110)87-45(18-13-25-81-71(77)78)61(108)95-56(37(4)7-2)68(115)93-51(35-117)66(113)89-47(26-39-14-9-8-10-15-39)62(109)85-41(31-96)16-11-23-79-69(73)74/h8-10,14-15,19-22,31,36-38,41,43-51,55-56,97-99,116-117H,6-7,11-13,16-18,23-30,32-35,72H2,1-5H3,(H,82,100)(H,83,106)(H,84,112)(H,85,109)(H,86,101)(H,87,110)(H,88,104)(H,89,113)(H,90,114)(H,91,105)(H,92,111)(H,93,115)(H,94,107)(H,95,108)(H,102,103)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t36-,37-,38+,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55?,56-/m0/s1.

What are the key properties of (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-carbamimidamido-1-[[(2S,3S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54289109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).