(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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

C56H96N12O11 — CID 176890613

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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc(C)n1)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)NC1(CN(C)C)CCC1
InChIInChI=1S/C56H96N12O11/c1-17-18-21-37(59-48(74)42-22-19-27-68(42)49(75)41-31-79-36(8)58-41)44(70)60-39(29-34(4)5)46(72)64-54(11,12)51(77)62-38(28-33(2)3)45(71)61-40(30-35(6)7)47(73)65-55(13,14)52(78)66-53(9,10)50(76)57-26-23-43(69)63-56(24-20-25-56)32-67(15)16/h31,33-35,37-40,42H,17-30,32H2,1-16H3,(H,57,76)(H,59,74)(H,60,70)(H,61,71)(H,62,77)(H,63,69)(H,64,72)(H,65,73)(H,66,78)/t37-,38-,39-,40-,42-/m0/s1
InChIKeyPQERMSYQWMTVPM-FQZHYLABSA-N
MW1113.46 g/mol
LogP2.65
Rot. Bonds31

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]-1-oxohexan-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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 176890613) has the molecular formula C56H96N12O11 and a molecular weight of 1113.46 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]-1-oxohexan-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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
PubChem CID176890613
Molecular FormulaC56H96N12O11
Molecular Weight1113.46 g/mol
Exact Mass1112.73
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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc(C)n1)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)NC1(CN(C)C)CCC1
InChIInChI=1S/C56H96N12O11/c1-17-18-21-37(59-48(74)42-22-19-27-68(42)49(75)41-31-79-36(8)58-41)44(70)60-39(29-34(4)5)46(72)64-54(11,12)51(77)62-38(28-33(2)3)45(71)61-40(30-35(6)7)47(73)65-55(13,14)52(78)66-53(9,10)50(76)57-26-23-43(69)63-56(24-20-25-56)32-67(15)16/h31,33-35,37-40,42H,17-30,32H2,1-16H3,(H,57,76)(H,59,74)(H,60,70)(H,61,71)(H,62,77)(H,63,69)(H,64,72)(H,65,73)(H,66,78)/t37-,38-,39-,40-,42-/m0/s1
InChIKeyPQERMSYQWMTVPM-FQZHYLABSA-N
XLogP2.65
TPSA311.48 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.46
LogP ≤ 52.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide with MolForge

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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]-1-oxohexan-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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 176890613) 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]-1-oxohexan-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]-1-oxohexan-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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1coc(C)n1)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)NC1(CN(C)C)CCC1.
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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PQERMSYQWMTVPM-FQZHYLABSA-N. The full InChI is InChI=1S/C56H96N12O11/c1-17-18-21-37(59-48(74)42-22-19-27-68(42)49(75)41-31-79-36(8)58-41)44(70)60-39(29-34(4)5)46(72)64-54(11,12)51(77)62-38(28-33(2)3)45(71)61-40(30-35(6)7)47(73)65-55(13,14)52(78)66-53(9,10)50(76)57-26-23-43(69)63-56(24-20-25-56)32-67(15)16/h31,33-35,37-40,42H,17-30,32H2,1-16H3,(H,57,76)(H,59,74)(H,60,70)(H,61,71)(H,62,77)(H,63,69)(H,64,72)(H,65,73)(H,66,78)/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]-1-oxohexan-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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 1113.46 g/mol, XLogP of 2.65, 31 rotatable bonds, 9 hydrogen bond donors, and 13 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]-1-oxohexan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 176890613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).