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

C31H54N7O5+ — CID 143138723

IUPACN-[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
SMILESCCC[C@H](NC(=O)C(NC(=O)c1cc[nH+]cc1)C(C)CC)C(=O)NC(CN[C@@H](C)C(=O)NC(C)C(=O)NCC)CC(C)C
InChIInChI=1S/C31H53N7O5/c1-9-12-25(37-31(43)26(20(6)10-2)38-29(41)23-13-15-32-16-14-23)30(42)36-24(17-19(4)5)18-34-21(7)28(40)35-22(8)27(39)33-11-3/h13-16,19-22,24-26,34H,9-12,17-18H2,1-8H3,(H,33,39)(H,35,40)(H,36,42)(H,37,43)(H,38,41)/p+1/t20?,21-,22?,24?,25-,26?/m0/s1
InChIKeyBDGJTSARPFEPAZ-HVVXRUTFSA-O
MW604.82 g/mol
LogP1.08
Rot. Bonds19

About 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

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 (PubChem CID 143138723) has the molecular formula C31H54N7O5+ and a molecular weight of 604.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143138723
Molecular FormulaC31H54N7O5+
Molecular Weight604.82 g/mol
Exact Mass604.42
IUPAC NameN-[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
SMILESCCC[C@H](NC(=O)C(NC(=O)c1cc[nH+]cc1)C(C)CC)C(=O)NC(CN[C@@H](C)C(=O)NC(C)C(=O)NCC)CC(C)C
InChIInChI=1S/C31H53N7O5/c1-9-12-25(37-31(43)26(20(6)10-2)38-29(41)23-13-15-32-16-14-23)30(42)36-24(17-19(4)5)18-34-21(7)28(40)35-22(8)27(39)33-11-3/h13-16,19-22,24-26,34H,9-12,17-18H2,1-8H3,(H,33,39)(H,35,40)(H,36,42)(H,37,43)(H,38,41)/p+1/t20?,21-,22?,24?,25-,26?/m0/s1
InChIKeyBDGJTSARPFEPAZ-HVVXRUTFSA-O
XLogP1.08
TPSA171.67 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](NC(=O)C(NC(=O)c1cc[nH+]cc1)C(C)CC)C(=O)NC(CN[C@@H](C)C(=O)NC(C)C(=O)NCC)CC(C)C.
What is the InChIKey of 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?
The InChIKey is BDGJTSARPFEPAZ-HVVXRUTFSA-O. The full InChI is InChI=1S/C31H53N7O5/c1-9-12-25(37-31(43)26(20(6)10-2)38-29(41)23-13-15-32-16-14-23)30(42)36-24(17-19(4)5)18-34-21(7)28(40)35-22(8)27(39)33-11-3/h13-16,19-22,24-26,34H,9-12,17-18H2,1-8H3,(H,33,39)(H,35,40)(H,36,42)(H,37,43)(H,38,41)/p+1/t20?,21-,22?,24?,25-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 604.82 g/mol, XLogP of 1.08, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143138723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).