N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C30H44N4O7S — CID 58635629

About N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58635629) has the molecular formula C30H44N4O7S and a molecular weight of 604.77 g/mol. Its IUPAC name is N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 58635629
• Molecular Formula: C30H44N4O7S
• Molecular Weight: 604.77 g/mol
• Exact Mass: 604.29
• IUPAC Name: N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H44N4O7S/c1-5-6-15-42(40,41)19-25(34-29(38)23-13-10-14-31-18-23)30(39)33-24(16-20(2)3)27(36)26(35)21(4)28(37)32-17-22-11-8-7-9-12-22/h7-14,18,20-21,24-27,35-36H,5-6,15-17,19H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/t21-,24+,25?,26-,27-/m1/s1
• InChIKey: BTNYFUFUYDMXCC-JNEZDZFDSA-N
• XLogP: 1.60
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.77
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58635629) is N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCCS(=O)(=O)CC(NC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@@H](C)C(=O)NCc1ccccc1.

What is the InChIKey of N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is BTNYFUFUYDMXCC-JNEZDZFDSA-N. The full InChI is InChI=1S/C30H44N4O7S/c1-5-6-15-42(40,41)19-25(34-29(38)23-13-10-14-31-18-23)30(39)33-24(16-20(2)3)27(36)26(35)21(4)28(37)32-17-22-11-8-7-9-12-22/h7-14,18,20-21,24-27,35-36H,5-6,15-17,19H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/t21-,24+,25?,26-,27-/m1/s1.

What are the key properties of N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 604.77 g/mol, XLogP of 1.60, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(4S,5R,6R,7R)-8-(benzylamino)-5,6-dihydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).