[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate

[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 139588514) has the molecular formula C47H82N10O12 and a molecular weight of 979.23 g/mol. Its IUPAC name is [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name	[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate
PubChem CID	139588514
Molecular Formula	C47H82N10O12
Molecular Weight	979.23 g/mol
Exact Mass	978.61
IUPAC Name	[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate
SMILES	CCC(C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1COC(C)=O
InChI	InChI=1S/C47H82N10O12/c1-20-26(4)32(50-37(64)42(8,9)53-34(61)31(25(2)3)49-38(65)44(12,13)55-39(66)45(14,15)51-28(6)58)35(62)54-46(16,17)40(67)56-43(10,11)36(63)48-27(5)33(60)52-47(18,19)41(68)57-23-21-22-30(57)24-69-29(7)59/h25-27,30-32H,20-24H2,1-19H3,(H,48,63)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,62)(H,55,66)(H,56,67)/t26?,27-,30-,31-,32-/m0/s1
InChIKey	KCNVGXNTEXQPAC-WCGFRGNPSA-N
XLogP	0.11
TPSA	308.51 Å²
H-Bond Donors	9
H-Bond Acceptors	12
Rotatable Bonds	23
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.23
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Analyze [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate?

The IUPAC name of [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate (CID 139588514) is [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate is CCC(C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1COC(C)=O.

What is the InChIKey of [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate?

The InChIKey is KCNVGXNTEXQPAC-WCGFRGNPSA-N. The full InChI is InChI=1S/C47H82N10O12/c1-20-26(4)32(50-37(64)42(8,9)53-34(61)31(25(2)3)49-38(65)44(12,13)55-39(66)45(14,15)51-28(6)58)35(62)54-46(16,17)40(67)56-43(10,11)36(63)48-27(5)33(60)52-47(18,19)41(68)57-23-21-22-30(57)24-69-29(7)59/h25-27,30-32H,20-24H2,1-19H3,(H,48,63)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,62)(H,55,66)(H,56,67)/t26?,27-,30-,31-,32-/m0/s1.

What are the key properties of [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate?

Where does this data come from?

All data for [(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 139588514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).