(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide

C56H98N12O13 — CID 102184956

About (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide

(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide (PubChem CID 102184956) has the molecular formula C56H98N12O13 and a molecular weight of 1147.47 g/mol. Its IUPAC name is (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• PubChem CID: 102184956
• Molecular Formula: C56H98N12O13
• Molecular Weight: 1147.47 g/mol
• Exact Mass: 1146.74
• IUPAC Name: (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• SMILES: CC(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C56H98N12O13/c1-29(2)24-35(28-69)58-47(75)39-20-18-22-67(39)50(78)43(33(9)10)63-52(80)55(14,15)65-46(74)37(26-31(5)6)60-48(76)40-21-19-23-68(40)53(81)56(16,17)66-49(77)42(32(7)8)62-45(73)36(25-30(3)4)59-44(72)38(27-41(57)71)61-51(79)54(12,13)64-34(11)70/h29-33,35-40,42-43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,75)(H,59,72)(H,60,76)(H,61,79)(H,62,73)(H,63,80)(H,64,70)(H,65,74)(H,66,77)/t35-,36-,37-,38-,39-,40-,42-,43-/m0/s1
• InChIKey: LODKKTGGEZBBHG-NVUNDZOBSA-N
• XLogP: -0.10
• TPSA: 365.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.47
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide (CID 102184956) is (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide is CC(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(C)C)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

The InChIKey is LODKKTGGEZBBHG-NVUNDZOBSA-N. The full InChI is InChI=1S/C56H98N12O13/c1-29(2)24-35(28-69)58-47(75)39-20-18-22-67(39)50(78)43(33(9)10)63-52(80)55(14,15)65-46(74)37(26-31(5)6)60-48(76)40-21-19-23-68(40)53(81)56(16,17)66-49(77)42(32(7)8)62-45(73)36(25-30(3)4)59-44(72)38(27-41(57)71)61-51(79)54(12,13)64-34(11)70/h29-33,35-40,42-43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,75)(H,59,72)(H,60,76)(H,61,79)(H,62,73)(H,63,80)(H,64,70)(H,65,74)(H,66,77)/t35-,36-,37-,38-,39-,40-,42-,43-/m0/s1.

What are the key properties of (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide?

(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide has a molecular weight of 1147.47 g/mol, XLogP of -0.10, 30 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-N-[(2S)-1-[[(2S)-1-[[1-[(2S)-2-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 102184956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).