(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide

C34H37N5O9S — CID 70674762

IUPAC(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N(S(C)(=O)=O)[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H37N5O9S/c1-16(2)25-32-38-26(31-35-19(14-40)15-46-31)28(48-32)34-20-8-6-7-9-23(20)39(49(5,44)45)33(34)47-24-11-10-18(12-21(24)34)13-22(29(42)37-25)36-30(43)27(41)17(3)4/h6-12,15-17,22,25,27,33,40-41H,13-14H2,1-5H3,(H,36,43)(H,37,42)/t22-,25-,27-,33+,34?/m0/s1
InChIKeyCRFNLFZURSJGJE-DNUCTDFASA-N
MW691.76 g/mol
LogP2.53
Rot. Bonds7

About (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide

(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide (PubChem CID 70674762) has the molecular formula C34H37N5O9S and a molecular weight of 691.76 g/mol. Its IUPAC name is (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide
PubChem CID70674762
Molecular FormulaC34H37N5O9S
Molecular Weight691.76 g/mol
Exact Mass691.23
IUPAC Name(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N(S(C)(=O)=O)[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H37N5O9S/c1-16(2)25-32-38-26(31-35-19(14-40)15-46-31)28(48-32)34-20-8-6-7-9-23(20)39(49(5,44)45)33(34)47-24-11-10-18(12-21(24)34)13-22(29(42)37-25)36-30(43)27(41)17(3)4/h6-12,15-17,22,25,27,33,40-41H,13-14H2,1-5H3,(H,36,43)(H,37,42)/t22-,25-,27-,33+,34?/m0/s1
InChIKeyCRFNLFZURSJGJE-DNUCTDFASA-N
XLogP2.53
TPSA197.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide (CID 70674762) is (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N(S(C)(=O)=O)[C@@H]2O3)c2oc(nc2-c2nc(CO)co2)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide?
The InChIKey is CRFNLFZURSJGJE-DNUCTDFASA-N. The full InChI is InChI=1S/C34H37N5O9S/c1-16(2)25-32-38-26(31-35-19(14-40)15-46-31)28(48-32)34-20-8-6-7-9-23(20)39(49(5,44)45)33(34)47-24-11-10-18(12-21(24)34)13-22(29(42)37-25)36-30(43)27(41)17(3)4/h6-12,15-17,22,25,27,33,40-41H,13-14H2,1-5H3,(H,36,43)(H,37,42)/t22-,25-,27-,33+,34?/m0/s1.
What are the key properties of (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide?
(2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide has a molecular weight of 691.76 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-N-[(9R,16S,19S)-22-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-8-methylsulfonyl-17-oxo-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-octaen-16-yl]-3-methylbutanamide is sourced from PubChem (CID 70674762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).