(4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 169283334) has the molecular formula C77H119N19O23 and a molecular weight of 1678.91 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID	169283334
Molecular Formula	C77H119N19O23
Molecular Weight	1678.91 g/mol
Exact Mass	1677.87
IUPAC Name	(4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
SMILES	CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChI	InChI=1S/C77H119N19O23/c1-8-11-12-23-59(101)87-57(40-98)74(115)89-52(28-29-63(105)106)71(112)94-56(39-97)68(109)84-38-62(104)96-64(41(4)9-2)75(116)85-43(6)66(107)91-54(33-46-35-81-49-20-14-13-19-48(46)49)67(108)83-36-60(102)82-37-61(103)95-65(42(5)10-3)76(117)90-51(22-16-18-31-79)69(110)88-50(21-15-17-30-78)70(111)93-55(34-58(80)100)73(114)92-53(72(113)86-44(7)77(118)119)32-45-24-26-47(99)27-25-45/h13-14,19-20,24-27,35,41-44,50-57,64-65,81,97-99H,8-12,15-18,21-23,28-34,36-40,78-79H2,1-7H3,(H2,80,100)(H,82,102)(H,83,108)(H,84,109)(H,85,116)(H,86,113)(H,87,101)(H,88,110)(H,89,115)(H,90,117)(H,91,107)(H,92,114)(H,93,111)(H,94,112)(H,95,103)(H,96,104)(H,105,106)(H,118,119)/t41-,42-,43-,44-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65?/m0/s1
InChIKey	UKGWRXJNMJRZII-KSWBGPJESA-N
XLogP	-5.40
TPSA	682.71 Å²
H-Bond Donors	24
H-Bond Acceptors	23
Rotatable Bonds	57
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.91
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]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-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 169283334) is (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is CCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NCC(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UKGWRXJNMJRZII-KSWBGPJESA-N. The full InChI is InChI=1S/C77H119N19O23/c1-8-11-12-23-59(101)87-57(40-98)74(115)89-52(28-29-63(105)106)71(112)94-56(39-97)68(109)84-38-62(104)96-64(41(4)9-2)75(116)85-43(6)66(107)91-54(33-46-35-81-49-20-14-13-19-48(46)49)67(108)83-36-60(102)82-37-61(103)95-65(42(5)10-3)76(117)90-51(22-16-18-31-79)69(110)88-50(21-15-17-30-78)70(111)93-55(34-58(80)100)73(114)92-53(72(113)86-44(7)77(118)119)32-45-24-26-47(99)27-25-45/h13-14,19-20,24-27,35,41-44,50-57,64-65,81,97-99H,8-12,15-18,21-23,28-34,36-40,78-79H2,1-7H3,(H2,80,100)(H,82,102)(H,83,108)(H,84,109)(H,85,116)(H,86,113)(H,87,101)(H,88,110)(H,89,115)(H,90,117)(H,91,107)(H,92,114)(H,93,111)(H,94,112)(H,95,103)(H,96,104)(H,105,106)(H,118,119)/t41-,42-,43-,44-,50-,51-,52-,53-,54-,55-,56-,57-,64-,65?/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(hexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169283334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).