(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C49H72N12O15S — CID 10285156

IUPAC(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[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](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C49H72N12O15S/c1-25(2)20-33(57-41(67)28(50)21-26-23-53-29-9-5-4-8-27(26)29)44(70)54-31(13-15-40(65)66)42(68)58-34(22-39(52)64)45(71)56-32(16-19-77-3)47(73)61-18-7-11-37(61)48(74)60-17-6-10-36(60)46(72)55-30(12-14-38(51)63)43(69)59-35(24-62)49(75)76/h4-5,8-9,23,25,28,30-37,53,62H,6-7,10-22,24,50H2,1-3H3,(H2,51,63)(H2,52,64)(H,54,70)(H,55,72)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,65,66)(H,75,76)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyMDWUBMMYZQQQPM-MVRODVQUSA-N
MW1101.25 g/mol
LogP-3.19
Rot. Bonds31

About (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 10285156) has the molecular formula C49H72N12O15S and a molecular weight of 1101.25 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID10285156
Molecular FormulaC49H72N12O15S
Molecular Weight1101.25 g/mol
Exact Mass1100.50
IUPAC Name(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[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](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C49H72N12O15S/c1-25(2)20-33(57-41(67)28(50)21-26-23-53-29-9-5-4-8-27(26)29)44(70)54-31(13-15-40(65)66)42(68)58-34(22-39(52)64)45(71)56-32(16-19-77-3)47(73)61-18-7-11-37(61)48(74)60-17-6-10-36(60)46(72)55-30(12-14-38(51)63)43(69)59-35(24-62)49(75)76/h4-5,8-9,23,25,28,30-37,53,62H,6-7,10-22,24,50H2,1-3H3,(H2,51,63)(H2,52,64)(H,54,70)(H,55,72)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,65,66)(H,75,76)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyMDWUBMMYZQQQPM-MVRODVQUSA-N
XLogP-3.19
TPSA438.04 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.25
LogP ≤ 5-3.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175971618
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944339
(4S)-4-[[(2S)-1-[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[(2S)-2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 175971612
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 25192145
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22657162
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
2-[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18315118
(4S)-4-amino-5-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 57411969
2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 19944726
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 59053845
4-[[4-amino-2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-[[3-carboxy-1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074048
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 71589366

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 10285156) is (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CSCC[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](N)Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MDWUBMMYZQQQPM-MVRODVQUSA-N. The full InChI is InChI=1S/C49H72N12O15S/c1-25(2)20-33(57-41(67)28(50)21-26-23-53-29-9-5-4-8-27(26)29)44(70)54-31(13-15-40(65)66)42(68)58-34(22-39(52)64)45(71)56-32(16-19-77-3)47(73)61-18-7-11-37(61)48(74)60-17-6-10-36(60)46(72)55-30(12-14-38(51)63)43(69)59-35(24-62)49(75)76/h4-5,8-9,23,25,28,30-37,53,62H,6-7,10-22,24,50H2,1-3H3,(H2,51,63)(H2,52,64)(H,54,70)(H,55,72)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,65,66)(H,75,76)/t28-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1101.25 g/mol, XLogP of -3.19, 31 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10285156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).