(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid

C26H35N5O11S — CID 10699166

About (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid

(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid (PubChem CID 10699166) has the molecular formula C26H35N5O11S and a molecular weight of 625.66 g/mol. Its IUPAC name is (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
• PubChem CID: 10699166
• Molecular Formula: C26H35N5O11S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.21
• IUPAC Name: (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
• SMILES: Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2
• InChI: InChI=1S/C26H35N5O11S/c1-10-17(33)6-18(34)13-8-43-9-15(22(36)28-12(3)25(39)40)30-21(35)14(7-42-26(41)19(10)13)29-23(37)20-16(32)4-5-31(20)24(38)11(2)27/h6,11-12,14-16,20,32-34H,4-5,7-9,27H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,39,40)/t11-,12-,14-,15-,16+,20-/m0/s1
• InChIKey: FSQBBUCGXSRLHM-UBOLUKANSA-N
• XLogP: -2.32
• TPSA: 257.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid (CID 10699166) is (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid is Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2.

What is the InChIKey of (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid?

The InChIKey is FSQBBUCGXSRLHM-UBOLUKANSA-N. The full InChI is InChI=1S/C26H35N5O11S/c1-10-17(33)6-18(34)13-8-43-9-15(22(36)28-12(3)25(39)40)30-21(35)14(7-42-26(41)19(10)13)29-23(37)20-16(32)4-5-31(20)24(38)11(2)27/h6,11-12,14-16,20,32-34H,4-5,7-9,27H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,39,40)/t11-,12-,14-,15-,16+,20-/m0/s1.

What are the key properties of (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid?

(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid has a molecular weight of 625.66 g/mol, XLogP of -2.32, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-aminopropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10699166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).