(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

C33H47N5O4 — CID 167538715

IUPAC(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
SMILESCCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H47N5O4/c1-3-28(40)27-16-33-17-29(33)38(27)30(41)20-37-32-24(19-34-12-8-5-9-13-42-21-33)14-25(15-26(32)31(36-37)22(2)39)35-18-23-10-6-4-7-11-23/h14-15,23,27,29,34-35H,3-13,16-21H2,1-2H3/t27-,29+,33-/m0/s1
InChIKeyAZYRDKDIBWAGDS-UFPFOHJASA-N
MW577.77 g/mol
LogP4.86
Rot. Bonds6

About (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

(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 (PubChem CID 167538715) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167538715
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Name(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
SMILESCCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C33H47N5O4/c1-3-28(40)27-16-33-17-29(33)38(27)30(41)20-37-32-24(19-34-12-8-5-9-13-42-21-33)14-25(15-26(32)31(36-37)22(2)39)35-18-23-10-6-4-7-11-23/h14-15,23,27,29,34-35H,3-13,16-21H2,1-2H3/t27-,29+,33-/m0/s1
InChIKeyAZYRDKDIBWAGDS-UFPFOHJASA-N
XLogP4.86
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one
CID 167704277
(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
(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one
CID 160826770
(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
(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
(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167605538
(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
(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167616082
tert-butyl (1S,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-20-oxo-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-9-carboxylate
CID 166041224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (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?
The InChIKey is AZYRDKDIBWAGDS-UFPFOHJASA-N. The full InChI is InChI=1S/C33H47N5O4/c1-3-28(40)27-16-33-17-29(33)38(27)30(41)20-37-32-24(19-34-12-8-5-9-13-42-21-33)14-25(15-26(32)31(36-37)22(2)39)35-18-23-10-6-4-7-11-23/h14-15,23,27,29,34-35H,3-13,16-21H2,1-2H3/t27-,29+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.77 g/mol, XLogP of 4.86, 6 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-(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 is sourced from PubChem (CID 167538715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).