methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate

C37H37N5O9 — CID 70951323

About methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate (PubChem CID 70951323) has the molecular formula C37H37N5O9 and a molecular weight of 695.73 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate
• PubChem CID: 70951323
• Molecular Formula: C37H37N5O9
• Molecular Weight: 695.73 g/mol
• Exact Mass: 695.26
• IUPAC Name: methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CO)NC(=O)c1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C37H37N5O9/c1-19(2)28-33-42-29(32(45)38-26(17-43)34(46)48-3)30(51-33)37-22-11-7-8-12-24(22)39-35(37)50-27-14-13-21(15-23(27)37)16-25(31(44)41-28)40-36(47)49-18-20-9-5-4-6-10-20/h4-15,19,25-26,28,35,39,43H,16-18H2,1-3H3,(H,38,45)(H,40,47)(H,41,44)/t25-,26-,28-,35?,37?/m0/s1
• InChIKey: USEAKSRFQBUVKT-MFGARBIHSA-N
• XLogP: 3.08
• TPSA: 190.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.73
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate (CID 70951323) is methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2C(C)C.

What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate?

The InChIKey is USEAKSRFQBUVKT-MFGARBIHSA-N. The full InChI is InChI=1S/C37H37N5O9/c1-19(2)28-33-42-29(32(45)38-26(17-43)34(46)48-3)30(51-33)37-22-11-7-8-12-24(22)39-35(37)50-27-14-13-21(15-23(27)37)16-25(31(44)41-28)40-36(47)49-18-20-9-5-4-6-10-20/h4-15,19,25-26,28,35,39,43H,16-18H2,1-3H3,(H,38,45)(H,40,47)(H,41,44)/t25-,26-,28-,35?,37?/m0/s1.

What are the key properties of methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate?

methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate has a molecular weight of 695.73 g/mol, XLogP of 3.08, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-hydroxy-2-[[(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-carbonyl]amino]propanoate is sourced from PubChem (CID 70951323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).