(1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C29H29N5O6 — CID 143272797

About (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143272797) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143272797
• Molecular Formula: C29H29N5O6
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.21
• IUPAC Name: (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C(C)C=O)CCO3)ncn1
• InChI: InChI=1S/C29H29N5O6/c1-16(14-35)34-9-10-40-26-8-3-18(11-25(26)34)13-30-27(36)23-12-24(32-15-31-23)28(37)33-22-7-6-19-17(2)20(29(38)39)4-5-21(19)22/h3-5,8,11-12,14-16,22H,6-7,9-10,13H2,1-2H3,(H,30,36)(H,33,37)(H,38,39)/t16?,22-/m0/s1
• InChIKey: NMCBGACYKHGDFO-XLDIYJRPSA-N
• XLogP: 2.62
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143272797) is (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N(C(C)C=O)CCO3)ncn1.

What is the InChIKey of (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is NMCBGACYKHGDFO-XLDIYJRPSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-16(14-35)34-9-10-40-26-8-3-18(11-25(26)34)13-30-27(36)23-12-24(32-15-31-23)28(37)33-22-7-6-19-17(2)20(29(38)39)4-5-21(19)22/h3-5,8,11-12,14-16,22H,6-7,9-10,13H2,1-2H3,(H,30,36)(H,33,37)(H,38,39)/t16?,22-/m0/s1.

What are the key properties of (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143272797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).