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

C31H54N7O5+ — CID 143138438

About 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

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 (PubChem CID 143138438) has the molecular formula C31H54N7O5+ and a molecular weight of 604.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143138438
• Molecular Formula: C31H54N7O5+
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.42
• IUPAC Name: 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
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[nH+]cc1)[C@@H](C)CC)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC)CC(C)C
• InChI: 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
• InChIKey: BDGJTSARPFEPAZ-UWBSNJKQSA-O
• XLogP: 1.08
• TPSA: 171.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[nH+]cc1)[C@@H](C)CC)C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC)CC(C)C.

What is the InChIKey of 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?

The InChIKey is BDGJTSARPFEPAZ-UWBSNJKQSA-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-[(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?

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 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-[(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 is sourced from PubChem (CID 143138438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).