(4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 42636971) has the molecular formula C70H108N24O24S and a molecular weight of 1701.84 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID	42636971
Molecular Formula	C70H108N24O24S
Molecular Weight	1701.84 g/mol
Exact Mass	1700.77
IUPAC Name	(4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
InChI	InChI=1S/C70H108N24O24S/c1-33(2)22-41(71)61(111)91-45(23-37-10-14-39(96)15-11-37)65(115)89-42(8-6-20-77-69(73)74)62(112)85-35(4)59(109)83-30-53(101)84-34(3)58(108)82-28-52(100)80-26-50(98)79-27-51(99)81-29-54(102)87-47(25-56(105)106)67(117)94-49(32-119)68(118)90-43(9-7-21-78-70(75)76)63(113)86-36(5)60(110)88-44(18-19-55(103)104)64(114)92-46(24-38-12-16-40(97)17-13-38)66(116)93-48(31-95)57(72)107/h10-17,33-36,41-49,95-97,119H,6-9,18-32,71H2,1-5H3,(H2,72,107)(H,79,98)(H,80,100)(H,81,99)(H,82,108)(H,83,109)(H,84,101)(H,85,112)(H,86,113)(H,87,102)(H,88,110)(H,89,115)(H,90,118)(H,91,111)(H,92,114)(H,93,116)(H,94,117)(H,103,104)(H,105,106)(H4,73,74,77)(H4,75,76,78)/t34-,35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey	CEJBSTHMWDCOBN-DVONIQMTSA-N
XLogP	-11.50
TPSA	793.80 Å²
H-Bond Donors	30
H-Bond Acceptors	26
Rotatable Bonds	54
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.84
LogP ≤ 5	-11.50
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	26

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)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 42636971) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CEJBSTHMWDCOBN-DVONIQMTSA-N. The full InChI is InChI=1S/C70H108N24O24S/c1-33(2)22-41(71)61(111)91-45(23-37-10-14-39(96)15-11-37)65(115)89-42(8-6-20-77-69(73)74)62(112)85-35(4)59(109)83-30-53(101)84-34(3)58(108)82-28-52(100)80-26-50(98)79-27-51(99)81-29-54(102)87-47(25-56(105)106)67(117)94-49(32-119)68(118)90-43(9-7-21-78-70(75)76)63(113)86-36(5)60(110)88-44(18-19-55(103)104)64(114)92-46(24-38-12-16-40(97)17-13-38)66(116)93-48(31-95)57(72)107/h10-17,33-36,41-49,95-97,119H,6-9,18-32,71H2,1-5H3,(H2,72,107)(H,79,98)(H,80,100)(H,81,99)(H,82,108)(H,83,109)(H,84,101)(H,85,112)(H,86,113)(H,87,102)(H,88,110)(H,89,115)(H,90,118)(H,91,111)(H,92,114)(H,93,116)(H,94,117)(H,103,104)(H,105,106)(H4,73,74,77)(H4,75,76,78)/t34-,35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 42636971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).