methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate

C34H32N4O7 — CID 118327480

About methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate

methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate (PubChem CID 118327480) has the molecular formula C34H32N4O7 and a molecular weight of 608.65 g/mol. Its IUPAC name is methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
• PubChem CID: 118327480
• Molecular Formula: C34H32N4O7
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.23
• IUPAC Name: methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate
• SMILES: COC(=O)c1nc2oc1[C@@]13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C34H32N4O7/c1-18(2)26-30-38-27(31(40)42-3)28(45-30)34-21-11-7-8-12-23(21)35-32(34)44-25-14-13-20(15-22(25)34)16-24(29(39)37-26)36-33(41)43-17-19-9-5-4-6-10-19/h4-15,18,24,26,32,35H,16-17H2,1-3H3,(H,36,41)(H,37,39)/t24-,26-,32?,34-/m0/s1
• InChIKey: SLSVDFRCQATYCU-LVFCCTKBSA-N
• XLogP: 4.60
• TPSA: 141.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?

The IUPAC name of methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate (CID 118327480) is methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate.

What is the SMILES notation for methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?

The canonical SMILES for methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate is COC(=O)c1nc2oc1[C@@]13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)C.

What is the InChIKey of methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?

The InChIKey is SLSVDFRCQATYCU-LVFCCTKBSA-N. The full InChI is InChI=1S/C34H32N4O7/c1-18(2)26-30-38-27(31(40)42-3)28(45-30)34-21-11-7-8-12-23(21)35-32(34)44-25-14-13-20(15-22(25)34)16-24(29(39)37-26)36-33(41)43-17-19-9-5-4-6-10-19/h4-15,18,24,26,32,35H,16-17H2,1-3H3,(H,36,41)(H,37,39)/t24-,26-,32?,34-/m0/s1.

What are the key properties of methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate?

methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate has a molecular weight of 608.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,16S,19S)-17-oxo-16-(phenylmethoxycarbonylamino)-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaene-22-carboxylate is sourced from PubChem (CID 118327480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).