(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide

C30H34N4O5 — CID 70912323

IUPAC(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide
SMILESCc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H34N4O5/c1-14(2)23-28-31-16(5)25(39-28)30-18-8-6-7-9-20(18)33-29(30)38-22-11-10-17(12-19(22)30)13-21(26(36)34-23)32-27(37)24(35)15(3)4/h6-12,14-15,21,23-24,29,33,35H,13H2,1-5H3,(H,32,37)(H,34,36)/t21-,23-,24-,29?,30?/m0/s1
InChIKeyWQFVHSWAFGZQQQ-WDTBQPIDSA-N
MW530.63 g/mol
LogP3.33
Rot. Bonds4

About (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide

(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide (PubChem CID 70912323) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide
PubChem CID70912323
Molecular FormulaC30H34N4O5
Molecular Weight530.63 g/mol
Exact Mass530.25
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide
SMILESCc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H34N4O5/c1-14(2)23-28-31-16(5)25(39-28)30-18-8-6-7-9-20(18)33-29(30)38-22-11-10-17(12-19(22)30)13-21(26(36)34-23)32-27(37)24(35)15(3)4/h6-12,14-15,21,23-24,29,33,35H,13H2,1-5H3,(H,32,37)(H,34,36)/t21-,23-,24-,29?,30?/m0/s1
InChIKeyWQFVHSWAFGZQQQ-WDTBQPIDSA-N
XLogP3.33
TPSA125.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide (CID 70912323) is (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide is Cc1nc2oc1C13c4ccccc4NC1Oc1ccc(cc13)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide?
The InChIKey is WQFVHSWAFGZQQQ-WDTBQPIDSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-14(2)23-28-31-16(5)25(39-28)30-18-8-6-7-9-20(18)33-29(30)38-22-11-10-17(12-19(22)30)13-21(26(36)34-23)32-27(37)24(35)15(3)4/h6-12,14-15,21,23-24,29,33,35H,13H2,1-5H3,(H,32,37)(H,34,36)/t21-,23-,24-,29?,30?/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide?
(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide has a molecular weight of 530.63 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-22-methyl-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]butanamide is sourced from PubChem (CID 70912323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).