(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C50H79N17O19S — CID 71811579

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C50H79N17O19S/c1-7-22(4)40(50(86)60-26(10-11-87-6)43(79)66-33(18-39(75)76)48(84)61-27(41(55)77)14-34(51)69)67-49(85)32(17-37(54)72)63-42(78)25(8-9-38(73)74)59-44(80)28(12-21(2)3)62-46(82)30(15-35(52)70)65-47(83)31(16-36(53)71)64-45(81)29(58-23(5)68)13-24-19-56-20-57-24/h19-22,25-33,40H,7-18H2,1-6H3,(H2,51,69)(H2,52,70)(H2,53,71)(H2,54,72)(H2,55,77)(H,56,57)(H,58,68)(H,59,80)(H,60,86)(H,61,84)(H,62,82)(H,63,78)(H,64,81)(H,65,83)(H,66,79)(H,67,85)(H,73,74)(H,75,76)/t22-,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-/m0/s1
InChIKeyQASKFCNDRQNEGM-DGPVTNJJSA-N
MW1254.35 g/mol
LogP-8.01
Rot. Bonds42

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71811579) has the molecular formula C50H79N17O19S and a molecular weight of 1254.35 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71811579
Molecular FormulaC50H79N17O19S
Molecular Weight1254.35 g/mol
Exact Mass1253.55
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C50H79N17O19S/c1-7-22(4)40(50(86)60-26(10-11-87-6)43(79)66-33(18-39(75)76)48(84)61-27(41(55)77)14-34(51)69)67-49(85)32(17-37(54)72)63-42(78)25(8-9-38(73)74)59-44(80)28(12-21(2)3)62-46(82)30(15-35(52)70)65-47(83)31(16-36(53)71)64-45(81)29(58-23(5)68)13-24-19-56-20-57-24/h19-22,25-33,40H,7-18H2,1-6H3,(H2,51,69)(H2,52,70)(H2,53,71)(H2,54,72)(H2,55,77)(H,56,57)(H,58,68)(H,59,80)(H,60,86)(H,61,84)(H,62,82)(H,63,78)(H,64,81)(H,65,83)(H,66,79)(H,67,85)(H,73,74)(H,75,76)/t22-,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-/m0/s1
InChIKeyQASKFCNDRQNEGM-DGPVTNJJSA-N
XLogP-8.01
TPSA609.73 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.35
LogP ≤ 5-8.01
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 25155150
5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 146161036
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 175700874
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19996904
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18493678
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18496468
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 25063270
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56661220
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 11766471
(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10256708
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(3S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-7-methyloctanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 11549873
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22655520

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 71811579) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QASKFCNDRQNEGM-DGPVTNJJSA-N. The full InChI is InChI=1S/C50H79N17O19S/c1-7-22(4)40(50(86)60-26(10-11-87-6)43(79)66-33(18-39(75)76)48(84)61-27(41(55)77)14-34(51)69)67-49(85)32(17-37(54)72)63-42(78)25(8-9-38(73)74)59-44(80)28(12-21(2)3)62-46(82)30(15-35(52)70)65-47(83)31(16-36(53)71)64-45(81)29(58-23(5)68)13-24-19-56-20-57-24/h19-22,25-33,40H,7-18H2,1-6H3,(H2,51,69)(H2,52,70)(H2,53,71)(H2,54,72)(H2,55,77)(H,56,57)(H,58,68)(H,59,80)(H,60,86)(H,61,84)(H,62,82)(H,63,78)(H,64,81)(H,65,83)(H,66,79)(H,67,85)(H,73,74)(H,75,76)/t22-,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1254.35 g/mol, XLogP of -8.01, 42 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71811579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).