(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

C57H98N12O12 — CID 170430305

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1
InChIInChI=1S/C57H98N12O12/c1-33(2)27-37(44(71)60-38(28-34(3)4)47(74)66-56(15,16)52(79)67-54(11,12)50(77)58-25-22-43(70)64-57(23-20-24-57)32-68(17)18)63-51(78)55(13,14)65-46(73)39(29-35(5)6)61-45(72)40(31-81-53(8,9)10)62-48(75)42-21-19-26-69(42)49(76)41-30-80-36(7)59-41/h30,33-35,37-40,42H,19-29,31-32H2,1-18H3,(H,58,77)(H,60,71)(H,61,72)(H,62,75)(H,63,78)(H,64,70)(H,65,73)(H,66,74)(H,67,79)/t37-,38-,39-,40-,42-/m0/s1
InChIKeyTYEQUCLSOGQIDM-FQZHYLABSA-N
MW1143.48 g/mol
LogP2.27
Rot. Bonds30

About (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 170430305) has the molecular formula C57H98N12O12 and a molecular weight of 1143.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID170430305
Molecular FormulaC57H98N12O12
Molecular Weight1143.48 g/mol
Exact Mass1142.74
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1
InChIInChI=1S/C57H98N12O12/c1-33(2)27-37(44(71)60-38(28-34(3)4)47(74)66-56(15,16)52(79)67-54(11,12)50(77)58-25-22-43(70)64-57(23-20-24-57)32-68(17)18)63-51(78)55(13,14)65-46(73)39(29-35(5)6)61-45(72)40(31-81-53(8,9)10)62-48(75)42-21-19-26-69(42)49(76)41-30-80-36(7)59-41/h30,33-35,37-40,42H,19-29,31-32H2,1-18H3,(H,58,77)(H,60,71)(H,61,72)(H,62,75)(H,63,78)(H,64,70)(H,65,73)(H,66,74)(H,67,79)/t37-,38-,39-,40-,42-/m0/s1
InChIKeyTYEQUCLSOGQIDM-FQZHYLABSA-N
XLogP2.27
TPSA320.71 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.48
LogP ≤ 52.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 170430305) is (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is Cc1nc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC2(CN(C)C)CCC2)co1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is TYEQUCLSOGQIDM-FQZHYLABSA-N. The full InChI is InChI=1S/C57H98N12O12/c1-33(2)27-37(44(71)60-38(28-34(3)4)47(74)66-56(15,16)52(79)67-54(11,12)50(77)58-25-22-43(70)64-57(23-20-24-57)32-68(17)18)63-51(78)55(13,14)65-46(73)39(29-35(5)6)61-45(72)40(31-81-53(8,9)10)62-48(75)42-21-19-26-69(42)49(76)41-30-80-36(7)59-41/h30,33-35,37-40,42H,19-29,31-32H2,1-18H3,(H,58,77)(H,60,71)(H,61,72)(H,62,75)(H,63,78)(H,64,70)(H,65,73)(H,66,74)(H,67,79)/t37-,38-,39-,40-,42-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 1143.48 g/mol, XLogP of 2.27, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170430305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).