(2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid

C36H52N2O7 — CID 143836101

About (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid

(2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid (PubChem CID 143836101) has the molecular formula C36H52N2O7 and a molecular weight of 624.82 g/mol. Its IUPAC name is (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid
• PubChem CID: 143836101
• Molecular Formula: C36H52N2O7
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.38
• IUPAC Name: (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid
• SMILES: CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC(=O)N[C@@H](C(=O)O)C(C)C)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5
• InChI: InChI=1S/C36H52N2O7/c1-20(2)27(29(39)40)37-30(41)44-23-12-11-22-17-25-34-13-14-36(43-8,24(18-34)32(6,42)31(3,4)5)33(7)35(34,26(22)28(23)45-33)15-16-38(25)19-21-9-10-21/h11-12,20-21,24-25,27,42H,9-10,13-19H2,1-8H3,(H,37,41)(H,39,40)/t24-,25-,27-,32-,33+,34-,35+,36-/m1/s1
• InChIKey: RSFMZHVYFZXUET-RXMPXJRVSA-N
• XLogP: 5.30
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid (CID 143836101) is (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid is CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC(=O)N[C@@H](C(=O)O)C(C)C)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5.

What is the InChIKey of (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid?

The InChIKey is RSFMZHVYFZXUET-RXMPXJRVSA-N. The full InChI is InChI=1S/C36H52N2O7/c1-20(2)27(29(39)40)37-30(41)44-23-12-11-22-17-25-34-13-14-36(43-8,24(18-34)32(6,42)31(3,4)5)33(7)35(34,26(22)28(23)45-33)15-16-38(25)19-21-9-10-21/h11-12,20-21,24-25,27,42H,9-10,13-19H2,1-8H3,(H,37,41)(H,39,40)/t24-,25-,27-,32-,33+,34-,35+,36-/m1/s1.

What are the key properties of (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid?

(2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 624.82 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 143836101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).