2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C28H33N3O12S — CID 71680598

About 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71680598) has the molecular formula C28H33N3O12S and a molecular weight of 635.65 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 71680598
• Molecular Formula: C28H33N3O12S
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.18
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: COc1cc2ccc3c(O)c(O)c(OC)c(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c3c2c(OC)c1OC
• InChI: InChI=1S/C28H33N3O12S/c1-40-16-9-12-5-6-13-20(19(12)24(42-3)23(16)41-2)26(25(43-4)22(36)21(13)35)44-11-15(27(37)30-10-18(33)34)31-17(32)8-7-14(29)28(38)39/h5-6,9,14-15,35-36H,7-8,10-11,29H2,1-4H3,(H,30,37)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: OEFYTTQFBUCKIS-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 236.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71680598) is 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is COc1cc2ccc3c(O)c(O)c(OC)c(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)c3c2c(OC)c1OC.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OEFYTTQFBUCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O12S/c1-40-16-9-12-5-6-13-20(19(12)24(42-3)23(16)41-2)26(25(43-4)22(36)21(13)35)44-11-15(27(37)30-10-18(33)34)31-17(32)8-7-14(29)28(38)39/h5-6,9,14-15,35-36H,7-8,10-11,29H2,1-4H3,(H,30,37)(H,31,32)(H,33,34)(H,38,39).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 635.65 g/mol, XLogP of 1.41, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(1,2-dihydroxy-3,5,6,7-tetramethoxyphenanthren-4-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71680598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).