4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid

C48H59N9O12S2 — CID 14888706

IUPAC4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C48H59N9O12S2/c1-27(58)52-37(22-29-13-15-30(16-14-29)48(68)69)45(65)54-34(17-19-70-2)43(63)51-26-40(59)53-38(23-31-25-50-33-12-8-7-11-32(31)33)46(66)55-35(18-20-71-3)44(64)57-39(24-41(60)61)47(67)56-36(42(49)62)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,49,62)(H,51,63)(H,52,58)(H,53,59)(H,54,65)(H,55,66)(H,56,67)(H,57,64)(H,60,61)(H,68,69)/t34-,35-,36-,37+,38-,39-/m0/s1
InChIKeyKMBZDSDELKUPOP-WYLITWLFSA-N
MW1018.18 g/mol
LogP0.41
Rot. Bonds29

About 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid

4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid (PubChem CID 14888706) has the molecular formula C48H59N9O12S2 and a molecular weight of 1018.18 g/mol. Its IUPAC name is 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid
PubChem CID14888706
Molecular FormulaC48H59N9O12S2
Molecular Weight1018.18 g/mol
Exact Mass1017.37
IUPAC Name4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C48H59N9O12S2/c1-27(58)52-37(22-29-13-15-30(16-14-29)48(68)69)45(65)54-34(17-19-70-2)43(63)51-26-40(59)53-38(23-31-25-50-33-12-8-7-11-32(31)33)46(66)55-35(18-20-71-3)44(64)57-39(24-41(60)61)47(67)56-36(42(49)62)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,49,62)(H,51,63)(H,52,58)(H,53,59)(H,54,65)(H,55,66)(H,56,67)(H,57,64)(H,60,61)(H,68,69)/t34-,35-,36-,37+,38-,39-/m0/s1
InChIKeyKMBZDSDELKUPOP-WYLITWLFSA-N
XLogP0.41
TPSA337.18 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.18
LogP ≤ 50.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid (CID 14888706) is 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid is CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid?
The InChIKey is KMBZDSDELKUPOP-WYLITWLFSA-N. The full InChI is InChI=1S/C48H59N9O12S2/c1-27(58)52-37(22-29-13-15-30(16-14-29)48(68)69)45(65)54-34(17-19-70-2)43(63)51-26-40(59)53-38(23-31-25-50-33-12-8-7-11-32(31)33)46(66)55-35(18-20-71-3)44(64)57-39(24-41(60)61)47(67)56-36(42(49)62)21-28-9-5-4-6-10-28/h4-16,25,34-39,50H,17-24,26H2,1-3H3,(H2,49,62)(H,51,63)(H,52,58)(H,53,59)(H,54,65)(H,55,66)(H,56,67)(H,57,64)(H,60,61)(H,68,69)/t34-,35-,36-,37+,38-,39-/m0/s1.
What are the key properties of 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid?
4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid has a molecular weight of 1018.18 g/mol, XLogP of 0.41, 29 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-acetamido-3-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 14888706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).