(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid

(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 155554089) has the molecular formula C78H107N21O21S2 and a molecular weight of 1738.97 g/mol. Its IUPAC name is (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
PubChem CID	155554089
Molecular Formula	C78H107N21O21S2
Molecular Weight	1738.97 g/mol
Exact Mass	1737.74
IUPAC Name	(4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid
SMILES	CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChI	InChI=1S/C78H107N21O21S2/c1-39(2)25-54(71(113)90-52(15-9-10-24-79)69(111)95-58(29-45-32-82-38-87-45)68(110)86-33-63(105)85-34-64(106)89-51(67(81)109)21-23-65(107)108)92-74(116)56(27-43-30-83-49-13-7-5-11-47(43)49)94-72(114)55(26-42-16-18-46(103)19-17-42)93-77(119)61(37-122)98-70(112)53(20-22-62(80)104)91-73(115)57(28-44-31-84-50-14-8-6-12-48(44)50)96-78(120)66(40(3)101)99-75(117)59(35-100)97-76(118)60(36-121)88-41(4)102/h5-8,11-14,16-19,30-32,38-40,51-61,66,83-84,100-101,103,121-122H,9-10,15,20-29,33-37,79H2,1-4H3,(H2,80,104)(H2,81,109)(H,82,87)(H,85,105)(H,86,110)(H,88,102)(H,89,106)(H,90,113)(H,91,115)(H,92,116)(H,93,119)(H,94,114)(H,95,111)(H,96,120)(H,97,118)(H,98,112)(H,99,117)(H,107,108)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+/m1/s1
InChIKey	BSVBFHJOLLZTFP-OWJANBOOSA-N
XLogP	-5.56
TPSA	677.85 Å²
H-Bond Donors	26
H-Bond Acceptors	24
Rotatable Bonds	52
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.97
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Analyze (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid (CID 155554089) is (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is BSVBFHJOLLZTFP-OWJANBOOSA-N. The full InChI is InChI=1S/C78H107N21O21S2/c1-39(2)25-54(71(113)90-52(15-9-10-24-79)69(111)95-58(29-45-32-82-38-87-45)68(110)86-33-63(105)85-34-64(106)89-51(67(81)109)21-23-65(107)108)92-74(116)56(27-43-30-83-49-13-7-5-11-47(43)49)94-72(114)55(26-42-16-18-46(103)19-17-42)93-77(119)61(37-122)98-70(112)53(20-22-62(80)104)91-73(115)57(28-44-31-84-50-14-8-6-12-48(44)50)96-78(120)66(40(3)101)99-75(117)59(35-100)97-76(118)60(36-121)88-41(4)102/h5-8,11-14,16-19,30-32,38-40,51-61,66,83-84,100-101,103,121-122H,9-10,15,20-29,33-37,79H2,1-4H3,(H2,80,104)(H2,81,109)(H,82,87)(H,85,105)(H,86,110)(H,88,102)(H,89,106)(H,90,113)(H,91,115)(H,92,116)(H,93,119)(H,94,114)(H,95,111)(H,96,120)(H,97,118)(H,98,112)(H,99,117)(H,107,108)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+/m1/s1.

What are the key properties of (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 155554089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).