(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide

C30H46N6O7 — CID 166627328

IUPAC(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide
SMILESCC(C)C[C@H](CC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)C[C@@H](C)C(=O)C1)C(N)=O
InChIInChI=1S/C30H46N6O7/c1-19(2)11-21(30(31)42)13-26(38)22-14-25(37)20(3)12-27(39)24-7-6-9-35(24)29(41)16-32-28(40)8-4-5-10-36-23(15-33-34-36)18-43-17-22/h15,19-22,24H,4-14,16-18H2,1-3H3,(H2,31,42)(H,32,40)/t20-,21-,22+,24+/m1/s1
InChIKeyKQDJLXINTHKQGT-SVPADUAOSA-N
MW602.73 g/mol
LogP1.36
Rot. Bonds6

About (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide

(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide (PubChem CID 166627328) has the molecular formula C30H46N6O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide.

Molecular Properties

Compound Name(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide
PubChem CID166627328
Molecular FormulaC30H46N6O7
Molecular Weight602.73 g/mol
Exact Mass602.34
IUPAC Name(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide
SMILESCC(C)C[C@H](CC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)C[C@@H](C)C(=O)C1)C(N)=O
InChIInChI=1S/C30H46N6O7/c1-19(2)11-21(30(31)42)13-26(38)22-14-25(37)20(3)12-27(39)24-7-6-9-35(24)29(41)16-32-28(40)8-4-5-10-36-23(15-33-34-36)18-43-17-22/h15,19-22,24H,4-14,16-18H2,1-3H3,(H2,31,42)(H,32,40)/t20-,21-,22+,24+/m1/s1
InChIKeyKQDJLXINTHKQGT-SVPADUAOSA-N
XLogP1.36
TPSA183.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide with MolForge

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Related Compounds

(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-butyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166627983
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclohexylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630044
(3S,18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-3-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166630252
(17S,20S,23S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-20-[(2S)-butan-2-yl]-2,5,19,22-tetraoxo-15-oxa-1,4,9,10,11,18,21-heptazatricyclo[21.3.0.09,13]hexacosa-10,12-diene-17-carboxamide
CID 166631185
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(cyclopropylmethyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634127
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-(2-methylpropyl)-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634588
(18S,21S,24S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-21-[(2S)-butan-2-yl]-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12,19,22-heptazatricyclo[22.3.0.010,14]heptacosa-11,13-diene-18-carboxamide
CID 166634841
methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
CID 58481703
[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium
CID 58481719
methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate
CID 58481730
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,16,22,23-hexazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
CID 123373876
(11S,14S,17S)-N-[(4S,7S)-7-carbamoyl-1-(diaminomethylideneamino)-8,8-dimethyl-5-oxononan-4-yl]-14-cyclohexyl-6,12,15-trioxo-19-oxa-1,7,13,22,23-pentazatricyclo[19.2.1.07,11]tetracosa-21(24),22-diene-17-carboxamide
CID 148804967

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide?
The IUPAC name of (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide (CID 166627328) is (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide.
What is the SMILES notation for (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide?
The canonical SMILES for (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide is CC(C)C[C@H](CC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)C[C@@H](C)C(=O)C1)C(N)=O.
What is the InChIKey of (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide?
The InChIKey is KQDJLXINTHKQGT-SVPADUAOSA-N. The full InChI is InChI=1S/C30H46N6O7/c1-19(2)11-21(30(31)42)13-26(38)22-14-25(37)20(3)12-27(39)24-7-6-9-35(24)29(41)16-32-28(40)8-4-5-10-36-23(15-33-34-36)18-43-17-22/h15,19-22,24H,4-14,16-18H2,1-3H3,(H2,31,42)(H,32,40)/t20-,21-,22+,24+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide?
(2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide has a molecular weight of 602.73 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[2-[(18S,21R,24S)-21-methyl-2,5,20,23-tetraoxo-16-oxa-1,4,10,11,12-pentazatricyclo[22.3.0.010,14]heptacosa-11,13-dien-18-yl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 166627328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).