(2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

C47H68N12O7S — CID 10102368

About (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide

(2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (PubChem CID 10102368) has the molecular formula C47H68N12O7S and a molecular weight of 945.20 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
• PubChem CID: 10102368
• Molecular Formula: C47H68N12O7S
• Molecular Weight: 945.20 g/mol
• Exact Mass: 944.51
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
• SMILES: CSCCC(NCC(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
• InChI: InChI=1S/C47H68N12O7S/c1-27(2)18-33(24-52-37(42(49)61)16-17-67-6)56-46(65)39(21-32-23-50-26-54-32)57-40(60)25-53-47(66)41(28(3)4)59-43(62)29(5)55-45(64)38(20-31-22-51-36-15-11-10-14-34(31)36)58-44(63)35(48)19-30-12-8-7-9-13-30/h7-15,22-23,26-29,33,35,37-39,41,51-52H,16-21,24-25,48H2,1-6H3,(H2,49,61)(H,50,54)(H,53,66)(H,55,64)(H,56,65)(H,57,60)(H,58,63)(H,59,62)/t29-,33?,35+,37?,38-,39-,41-/m0/s1
• InChIKey: JCCMHMZONDMNLW-LPOFDDDBSA-N
• XLogP: 0.70
• TPSA: 300.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.20
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide (CID 10102368) is (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is CSCCC(NCC(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?

The InChIKey is JCCMHMZONDMNLW-LPOFDDDBSA-N. The full InChI is InChI=1S/C47H68N12O7S/c1-27(2)18-33(24-52-37(42(49)61)16-17-67-6)56-46(65)39(21-32-23-50-26-54-32)57-40(60)25-53-47(66)41(28(3)4)59-43(62)29(5)55-45(64)38(20-31-22-51-36-15-11-10-14-34(31)36)58-44(63)35(48)19-30-12-8-7-9-13-30/h7-15,22-23,26-29,33,35,37-39,41,51-52H,16-21,24-25,48H2,1-6H3,(H2,49,61)(H,50,54)(H,53,66)(H,55,64)(H,56,65)(H,57,60)(H,58,63)(H,59,62)/t29-,33?,35+,37?,38-,39-,41-/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide?

(2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide has a molecular weight of 945.20 g/mol, XLogP of 0.70, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 10102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).