(2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

C35H47N3O5 — CID 142843426

About (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

(2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one (PubChem CID 142843426) has the molecular formula C35H47N3O5 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
• PubChem CID: 142843426
• Molecular Formula: C35H47N3O5
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.35
• IUPAC Name: (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
• SMILES: CC(C)C[C@@H](C(=O)N=O)N(C)C.CC1(C)O[C@@]23CC[C@@]4(C)C(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3
• InChI: InChI=1S/C27H31NO3.C8H16N2O2/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24;1-6(2)5-7(10(3)4)8(11)9-12/h5-8,14-15,18,23,28H,9-13H2,1-4H3;6-7H,5H2,1-4H3/t15-,18?,23-,25-,26+,27-;7-/m00/s1
• InChIKey: BBQHUXNOOWYEOH-GJGWNKFXSA-N
• XLogP: 6.46
• TPSA: 101.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one (CID 142843426) is (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one.

What is the SMILES notation for (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The canonical SMILES for (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one is CC(C)C[C@@H](C(=O)N=O)N(C)C.CC1(C)O[C@@]23CC[C@@]4(C)C(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@@H]1O3.

What is the InChIKey of (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The InChIKey is BBQHUXNOOWYEOH-GJGWNKFXSA-N. The full InChI is InChI=1S/C27H31NO3.C8H16N2O2/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24;1-6(2)5-7(10(3)4)8(11)9-12/h5-8,14-15,18,23,28H,9-13H2,1-4H3;6-7H,5H2,1-4H3/t15-,18?,23-,25-,26+,27-;7-/m00/s1.

What are the key properties of (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

(2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one has a molecular weight of 589.78 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one is sourced from PubChem (CID 142843426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).