(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid

C31H38N2O12 — CID 122681364

About (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid (PubChem CID 122681364) has the molecular formula C31H38N2O12 and a molecular weight of 630.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid
• PubChem CID: 122681364
• Molecular Formula: C31H38N2O12
• Molecular Weight: 630.65 g/mol
• Exact Mass: 630.24
• IUPAC Name: (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid
• SMILES: CC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O[C@@H](C)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C31H38N2O12/c1-15(28(38)39)32-27(37)16(2)42-29(40)21(43-17(3)35)13-23(36)44-20-8-10-31(41)22-12-18-6-7-19(14-34)25-24(18)30(31,26(20)45-25)9-5-11-33(22)4/h6-8,15-16,21-22,26,34,41H,5,9-14H2,1-4H3,(H,32,37)(H,38,39)/t15-,16-,21-,22+,26-,30-,31+/m0/s1
• InChIKey: FUTADUGYLLHQNQ-KGFWPXQISA-N
• XLogP: 0.23
• TPSA: 198.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.65
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid (CID 122681364) is (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid is CC(=O)O[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O[C@@H](C)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid?

The InChIKey is FUTADUGYLLHQNQ-KGFWPXQISA-N. The full InChI is InChI=1S/C31H38N2O12/c1-15(28(38)39)32-27(37)16(2)42-29(40)21(43-17(3)35)13-23(36)44-20-8-10-31(41)22-12-18-6-7-19(14-34)25-24(18)30(31,26(20)45-25)9-5-11-33(22)4/h6-8,15-16,21-22,26,34,41H,5,9-14H2,1-4H3,(H,32,37)(H,38,39)/t15-,16-,21-,22+,26-,30-,31+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid has a molecular weight of 630.65 g/mol, XLogP of 0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 122681364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).