(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

C42H77N9O11S — CID 10306569

IUPAC(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C42H77N9O11S/c1-13-25(10)34(40(59)51-33(24(8)9)42(61)62)49-31(53)19-45-38(57)29(17-22(4)5)48-41(60)35(26(11)52)50-32(54)20-44-37(56)28(14-15-63-12)46-39(58)30(18-23(6)7)47-36(55)27(43)16-21(2)3/h21-30,33-35,52H,13-20,43H2,1-12H3,(H,44,56)(H,45,57)(H,46,58)(H,47,55)(H,48,60)(H,49,53)(H,50,54)(H,51,59)(H,61,62)/t25-,26+,27-,28-,29-,30-,33-,34-,35-/m0/s1
InChIKeyCPQPNOBTDVVWEE-WFMZNMBVSA-N
MW916.20 g/mol
LogP-0.49
Rot. Bonds30

About (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10306569) has the molecular formula C42H77N9O11S and a molecular weight of 916.20 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID10306569
Molecular FormulaC42H77N9O11S
Molecular Weight916.20 g/mol
Exact Mass915.55
IUPAC Name(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C42H77N9O11S/c1-13-25(10)34(40(59)51-33(24(8)9)42(61)62)49-31(53)19-45-38(57)29(17-22(4)5)48-41(60)35(26(11)52)50-32(54)20-44-37(56)28(14-15-63-12)46-39(58)30(18-23(6)7)47-36(55)27(43)16-21(2)3/h21-30,33-35,52H,13-20,43H2,1-12H3,(H,44,56)(H,45,57)(H,46,58)(H,47,55)(H,48,60)(H,49,53)(H,50,54)(H,51,59)(H,61,62)/t25-,26+,27-,28-,29-,30-,33-,34-,35-/m0/s1
InChIKeyCPQPNOBTDVVWEE-WFMZNMBVSA-N
XLogP-0.49
TPSA316.35 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.20
LogP ≤ 5-0.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid (CID 10306569) is (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CPQPNOBTDVVWEE-WFMZNMBVSA-N. The full InChI is InChI=1S/C42H77N9O11S/c1-13-25(10)34(40(59)51-33(24(8)9)42(61)62)49-31(53)19-45-38(57)29(17-22(4)5)48-41(60)35(26(11)52)50-32(54)20-44-37(56)28(14-15-63-12)46-39(58)30(18-23(6)7)47-36(55)27(43)16-21(2)3/h21-30,33-35,52H,13-20,43H2,1-12H3,(H,44,56)(H,45,57)(H,46,58)(H,47,55)(H,48,60)(H,49,53)(H,50,54)(H,51,59)(H,61,62)/t25-,26+,27-,28-,29-,30-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 916.20 g/mol, XLogP of -0.49, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10306569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).