N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide

C32H56N7O5+ — CID 143138663

IUPACN-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[nH+]cc1)C(C)C)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C
InChIInChI=1S/C32H55N7O5/c1-10-12-25(37-32(44)27(21(7)8)39-29(41)23-13-15-33-16-14-23)30(42)36-24(17-19(3)4)18-35-22(9)28(40)38-26(20(5)6)31(43)34-11-2/h13-16,19-22,24-27,35H,10-12,17-18H2,1-9H3,(H,34,43)(H,36,42)(H,37,44)(H,38,40)(H,39,41)/p+1/t22-,24?,25-,26-,27-/m0/s1
InChIKeyILMHJHSVIBWTCC-MCFPKOSCSA-O
MW618.84 g/mol
LogP1.33
Rot. Bonds19

About N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide (PubChem CID 143138663) has the molecular formula C32H56N7O5+ and a molecular weight of 618.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide
PubChem CID143138663
Molecular FormulaC32H56N7O5+
Molecular Weight618.84 g/mol
Exact Mass618.43
IUPAC NameN-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[nH+]cc1)C(C)C)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C
InChIInChI=1S/C32H55N7O5/c1-10-12-25(37-32(44)27(21(7)8)39-29(41)23-13-15-33-16-14-23)30(42)36-24(17-19(3)4)18-35-22(9)28(40)38-26(20(5)6)31(43)34-11-2/h13-16,19-22,24-27,35H,10-12,17-18H2,1-9H3,(H,34,43)(H,36,42)(H,37,44)(H,38,40)(H,39,41)/p+1/t22-,24?,25-,26-,27-/m0/s1
InChIKeyILMHJHSVIBWTCC-MCFPKOSCSA-O
XLogP1.33
TPSA171.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 143138438
N-[1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 143138723
N-[(3S)-1-[[(2S)-3-cyclopropyl-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridin-1-ium-4-carboxamide
CID 143138657
N-[(3S)-1-[[(2S)-1-[[1-[[(2S)-1-[[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-methylsulfinylbenzamide
CID 143138675
N-[(2S)-4-cyano-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 161351155
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11664729
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11585699
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11549429
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 59848602
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11600067
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 143138436
N-[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
CID 11527771

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide (CID 143138663) is N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[nH+]cc1)C(C)C)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)CC(C)C.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide?
The InChIKey is ILMHJHSVIBWTCC-MCFPKOSCSA-O. The full InChI is InChI=1S/C32H55N7O5/c1-10-12-25(37-32(44)27(21(7)8)39-29(41)23-13-15-33-16-14-23)30(42)36-24(17-19(3)4)18-35-22(9)28(40)38-26(20(5)6)31(43)34-11-2/h13-16,19-22,24-27,35H,10-12,17-18H2,1-9H3,(H,34,43)(H,36,42)(H,37,44)(H,38,40)(H,39,41)/p+1/t22-,24?,25-,26-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide?
N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide has a molecular weight of 618.84 g/mol, XLogP of 1.33, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylpentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 143138663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).