(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

C27H35N5O5 — CID 167701175

IUPAC(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
SMILESCCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C27H35N5O5/c1-4-21(34)20-11-27-12-22(27)32(20)24(36)14-31-26-17(13-29-23(35)7-5-6-8-37-15-27)9-18(28-3)10-19(26)25(30-31)16(2)33/h9-10,20,22,28H,4-8,11-15H2,1-3H3,(H,29,35)/t20-,22+,27-/m0/s1
InChIKeyWLGOUVYNEXELRE-ZIHSNCGMSA-N
MW509.61 g/mol
LogP2.44
Rot. Bonds4

About (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (PubChem CID 167701175) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

Molecular Properties

Compound Name(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
PubChem CID167701175
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
SMILESCCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C27H35N5O5/c1-4-21(34)20-11-27-12-22(27)32(20)24(36)14-31-26-17(13-29-23(35)7-5-6-8-37-15-27)9-18(28-3)10-19(26)25(30-31)16(2)33/h9-10,20,22,28H,4-8,11-15H2,1-3H3,(H,29,35)/t20-,22+,27-/m0/s1
InChIKeyWLGOUVYNEXELRE-ZIHSNCGMSA-N
XLogP2.44
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione with MolForge

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Related Compounds

(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167540950
(1S,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167601555
(1S,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167608929
(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167538715
(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167540949
(1R,5R,22R,25S)-16-acetyl-5-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167612599
(1R,5S,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167635125
(1R,8E,22R,25S)-16-acetyl-3-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-8,11(26),12,14,16-pentaene-4,20-dione
CID 167646338
(1S,22R,25S)-16-acetyl-13-methyl-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11,13,15(26),16-tetraen-20-one
CID 167560614
(1R,22R,25S)-16-acetyl-5,5,13-trimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167592299
(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708514
(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167627759

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?
The IUPAC name of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (CID 167701175) is (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.
What is the SMILES notation for (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?
The canonical SMILES for (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?
The InChIKey is WLGOUVYNEXELRE-ZIHSNCGMSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-4-21(34)20-11-27-12-22(27)32(20)24(36)14-31-26-17(13-29-23(35)7-5-6-8-37-15-27)9-18(28-3)10-19(26)25(30-31)16(2)33/h9-10,20,22,28H,4-8,11-15H2,1-3H3,(H,29,35)/t20-,22+,27-/m0/s1.
What are the key properties of (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?
(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione has a molecular weight of 509.61 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is sourced from PubChem (CID 167701175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).