N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide

C33H37N3O8 — CID 42646594

About N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide

N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide (PubChem CID 42646594) has the molecular formula C33H37N3O8 and a molecular weight of 603.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide
• PubChem CID: 42646594
• Molecular Formula: C33H37N3O8
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide
• SMILES: C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)N[C@H](CC(N)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
• InChI: InChI=1S/C33H37N3O8/c1-20(35-31(39)23-16-10-11-17-25(23)41-22-14-8-5-9-15-22)30(38)36-24(18-26(34)37)27-28(40-19-21-12-6-4-7-13-21)29-32(42-27)44-33(2,3)43-29/h4-17,20,24,27-29,32H,18-19H2,1-3H3,(H2,34,37)(H,35,39)(H,36,38)/t20-,24+,27+,28-,29+,32+/m0/s1
• InChIKey: XYUDJNUUMZGWKR-GVKBHGIWSA-N
• XLogP: 3.42
• TPSA: 147.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide (CID 42646594) is N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide is C[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)N[C@H](CC(N)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide?

The InChIKey is XYUDJNUUMZGWKR-GVKBHGIWSA-N. The full InChI is InChI=1S/C33H37N3O8/c1-20(35-31(39)23-16-10-11-17-25(23)41-22-14-8-5-9-15-22)30(38)36-24(18-26(34)37)27-28(40-19-21-12-6-4-7-13-21)29-32(42-27)44-33(2,3)43-29/h4-17,20,24,27-29,32H,18-19H2,1-3H3,(H2,34,37)(H,35,39)(H,36,38)/t20-,24+,27+,28-,29+,32+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide?

N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide has a molecular weight of 603.67 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 42646594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).